Molecule SMILES: CC1CC11N=COC1=O
Rotational constants A, B, C (GHz): 2.81772, 1.53728, 1.17705
Dipole moment mu (Debye): 2.2528
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1055.5319
Zero-point vibrational energy (Hartree): 0.124631
Internal energy at 0 K (Hartree): -437.930451
Internal energy at 298.15 K (Hartree): -437.922685
Enthalpy at 298.15 K (Hartree): -437.92174
Free energy at 298.15 K (Hartree): -437.962809
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1653.416561501
Atomization energy at 298.15 K (kcal/mol): -1662.7639355651
Atomization enthalpy at 298.15 K (kcal/mol): -1671.653228059
Atomization free energy at 298.15 K (kcal/mol): -1543.958911613