Molecule SMILES: CC1(O)C2CC1N=CO2
Rotational constants A, B, C (GHz): 2.77787, 1.7684, 1.61805
Dipole moment mu (Debye): 1.6774
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 920.9442
Zero-point vibrational energy (Hartree): 0.148914
Internal energy at 0 K (Hartree): -439.079685
Internal energy at 298.15 K (Hartree): -439.07214
Enthalpy at 298.15 K (Hartree): -439.071196
Free energy at 298.15 K (Hartree): -439.111062
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -1746.7196196931
Atomization energy at 298.15 K (kcal/mol): -1757.982778734
Atomization enthalpy at 298.15 K (kcal/mol): -1768.058690747
Atomization free energy at 298.15 K (kcal/mol): -1623.275421704