Molecule SMILES: CC1(CCN1C=O)C
Rotational constants A, B, C (GHz): 3.11573, 1.58847, 1.38546
Dipole moment mu (Debye): 4.3892
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 997.3978
Zero-point vibrational energy (Hartree): 0.164295
Internal energy at 0 K (Hartree): -365.086298
Internal energy at 298.15 K (Hartree): -365.077466
Enthalpy at 298.15 K (Hartree): -365.076522
Free energy at 298.15 K (Hartree): -365.120109
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1791.0506205071
Atomization energy at 298.15 K (kcal/mol): -1802.3947282091
Atomization enthalpy at 298.15 K (kcal/mol): -1813.064263736
Atomization free energy at 298.15 K (kcal/mol): -1665.1459597291