Molecule SMILES: CC1CN2CC2C1CO
Rotational constants A, B, C (GHz): 2.62828, 1.35027, 1.09223
Dipole moment mu (Debye): 2.2023
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1196.9228
Zero-point vibrational energy (Hartree): 0.19564
Internal energy at 0 K (Hartree): -404.322625
Internal energy at 298.15 K (Hartree): -404.313718
Enthalpy at 298.15 K (Hartree): -404.312774
Free energy at 298.15 K (Hartree): -404.355851
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -2035.1572690881
Atomization energy at 298.15 K (kcal/mol): -2049.1205993561
Atomization enthalpy at 298.15 K (kcal/mol): -2061.568495389
Atomization free energy at 298.15 K (kcal/mol): -1886.387435368