Molecule SMILES: C1CCC(CC1)NC=O
Rotational constants A, B, C (GHz): 3.36588, 0.92108, 0.83637
Dipole moment mu (Debye): 3.7106
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1462.7464
Zero-point vibrational energy (Hartree): 0.196799
Internal energy at 0 K (Hartree): -404.406135
Internal energy at 298.15 K (Hartree): -404.397195
Enthalpy at 298.15 K (Hartree): -404.396251
Free energy at 298.15 K (Hartree): -404.441178
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -2087.560545678
Atomization energy at 298.15 K (kcal/mol): -2101.503168149
Atomization enthalpy at 298.15 K (kcal/mol): -2113.951064182
Atomization free energy at 298.15 K (kcal/mol): -1939.930895811