Molecule SMILES: CCC1C(=O)NC=C1C
Rotational constants A, B, C (GHz): 2.1086, 1.57934, 0.95757
Dipole moment mu (Debye): 3.2687
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1259.372
Zero-point vibrational energy (Hartree): 0.170621
Internal energy at 0 K (Hartree): -403.209392
Internal energy at 298.15 K (Hartree): -403.199942
Enthalpy at 298.15 K (Hartree): -403.198998
Free energy at 298.15 K (Hartree): -403.243661
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -1964.445162405
Atomization energy at 298.15 K (kcal/mol): -1976.2906497981
Atomization enthalpy at 298.15 K (kcal/mol): -1987.552553821
Atomization free energy at 298.15 K (kcal/mol): -1829.700782344