Molecule SMILES: C1CCC(=CC1)NC=O
Rotational constants A, B, C (GHz): 3.58071, 1.04018, 0.83779
Dipole moment mu (Debye): 3.0647
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1378.5979
Zero-point vibrational energy (Hartree): 0.173241
Internal energy at 0 K (Hartree): -403.201896
Internal energy at 298.15 K (Hartree): -403.193364
Enthalpy at 298.15 K (Hartree): -403.19242
Free energy at 298.15 K (Hartree): -403.235783
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1959.741354941
Atomization energy at 298.15 K (kcal/mol): -1972.162895596
Atomization enthalpy at 298.15 K (kcal/mol): -1983.424799619
Atomization free energy at 298.15 K (kcal/mol): -1824.757266442