Molecule SMILES: CN(CC1CCC1)C=O
Rotational constants A, B, C (GHz): 3.54362, 0.82125, 0.7612
Dipole moment mu (Debye): 3.8939
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1583.1177
Zero-point vibrational energy (Hartree): 0.194365
Internal energy at 0 K (Hartree): -404.364221
Internal energy at 298.15 K (Hartree): -404.35444
Enthalpy at 298.15 K (Hartree): -404.353496
Free energy at 298.15 K (Hartree): -404.40009
Heat capacity at 298.15 K (cal/mol K): 35.144
Atomization energy at 0 K (kcal/mol): -2061.259133452
Atomization energy at 298.15 K (kcal/mol): -2074.6740208541
Atomization enthalpy at 298.15 K (kcal/mol): -2087.121916887
Atomization free energy at 298.15 K (kcal/mol): -1914.147806019