Molecule SMILES: CCN(C=O)C1(CC1)C
Rotational constants A, B, C (GHz): 1.8208, 1.57953, 1.15068
Dipole moment mu (Debye): 3.5649
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1223.4037
Zero-point vibrational energy (Hartree): 0.192806
Internal energy at 0 K (Hartree): -404.364427
Internal energy at 298.15 K (Hartree): -404.35438
Enthalpy at 298.15 K (Hartree): -404.353436
Free energy at 298.15 K (Hartree): -404.39949
Heat capacity at 298.15 K (cal/mol K): 37.317
Atomization energy at 0 K (kcal/mol): -2061.388400306
Atomization energy at 298.15 K (kcal/mol): -2074.636370314
Atomization enthalpy at 298.15 K (kcal/mol): -2087.084266347
Atomization free energy at 298.15 K (kcal/mol): -1913.771300619