Molecule SMILES: CC1CC2(CO2)C(=N)O1
Rotational constants A, B, C (GHz): 2.49288, 1.62953, 1.21211
Dipole moment mu (Debye): 3.2485
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1072.3644
Zero-point vibrational energy (Hartree): 0.147759
Internal energy at 0 K (Hartree): -439.089115
Internal energy at 298.15 K (Hartree): -439.080932
Enthalpy at 298.15 K (Hartree): -439.079988
Free energy at 298.15 K (Hartree): -439.122027
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1752.6370295631
Atomization energy at 298.15 K (kcal/mol): -1763.4998378621
Atomization enthalpy at 298.15 K (kcal/mol): -1773.5757498751
Atomization free energy at 298.15 K (kcal/mol): -1630.1560578891