Molecule SMILES: CC1CC1CCNC=O
Rotational constants A, B, C (GHz): 4.14618, 0.61023, 0.59706
Dipole moment mu (Debye): 3.6532
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1941.2147
Zero-point vibrational energy (Hartree): 0.193662
Internal energy at 0 K (Hartree): -404.367127
Internal energy at 298.15 K (Hartree): -404.356768
Enthalpy at 298.15 K (Hartree): -404.355824
Free energy at 298.15 K (Hartree): -404.4046
Heat capacity at 298.15 K (cal/mol K): 36.784
Atomization energy at 0 K (kcal/mol): -2063.082674606
Atomization energy at 298.15 K (kcal/mol): -2076.1348618061
Atomization enthalpy at 298.15 K (kcal/mol): -2088.582757839
Atomization free energy at 298.15 K (kcal/mol): -1916.9778716091