Molecule SMILES: CCC(=O)C12CN1CC2
Rotational constants A, B, C (GHz): 3.4507, 1.10876, 0.95275
Dipole moment mu (Debye): 2.2966
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1311.0628
Zero-point vibrational energy (Hartree): 0.170231
Internal energy at 0 K (Hartree): -403.128074
Internal energy at 298.15 K (Hartree): -403.119017
Enthalpy at 298.15 K (Hartree): -403.118072
Free energy at 298.15 K (Hartree): -403.162379
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1913.4173855431
Atomization energy at 298.15 K (kcal/mol): -1925.509483973
Atomization enthalpy at 298.15 K (kcal/mol): -1936.770760487
Atomization free energy at 298.15 K (kcal/mol): -1778.695595806