Molecule SMILES: CN1C2CC(O)C12CO
Rotational constants A, B, C (GHz): 2.10497, 1.47414, 1.32242
Dipole moment mu (Debye): 0.8043
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1115.6766
Zero-point vibrational energy (Hartree): 0.169861
Internal energy at 0 K (Hartree): -440.225536
Internal energy at 298.15 K (Hartree): -440.216068
Enthalpy at 298.15 K (Hartree): -440.215124
Free energy at 298.15 K (Hartree): -440.259824
Heat capacity at 298.15 K (cal/mol K): 35.319
Atomization energy at 0 K (kcal/mol): -1837.899814938
Atomization energy at 298.15 K (kcal/mol): -1849.73337966
Atomization enthalpy at 298.15 K (kcal/mol): -1860.995283683
Atomization free energy at 298.15 K (kcal/mol): -1702.911333876