Molecule SMILES: CC12CC1(CO2)OC=N
Rotational constants A, B, C (GHz): 3.42879, 1.05316, 0.94821
Dipole moment mu (Debye): 2.4939
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1287.813
Zero-point vibrational energy (Hartree): 0.145609
Internal energy at 0 K (Hartree): -439.036198
Internal energy at 298.15 K (Hartree): -439.027259
Enthalpy at 298.15 K (Hartree): -439.026315
Free energy at 298.15 K (Hartree): -439.070401
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1719.4311358101
Atomization energy at 298.15 K (kcal/mol): -1729.8195473051
Atomization enthalpy at 298.15 K (kcal/mol): -1739.8954593181
Atomization free energy at 298.15 K (kcal/mol): -1597.7602782551