Molecule SMILES: OC1CCC(CC=O)C1
Rotational constants A, B, C (GHz): 3.81667, 0.79448, 0.74954
Dipole moment mu (Debye): 1.8504
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1553.8934
Zero-point vibrational energy (Hartree): 0.1819
Internal energy at 0 K (Hartree): -424.248412
Internal energy at 298.15 K (Hartree): -424.238941
Enthalpy at 298.15 K (Hartree): -424.237997
Free energy at 298.15 K (Hartree): -424.284137
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -2000.858882166
Atomization energy at 298.15 K (kcal/mol): -2013.5797446141
Atomization enthalpy at 298.15 K (kcal/mol): -2025.434644642
Atomization free energy at 298.15 K (kcal/mol): -1860.3947575701