Molecule SMILES: CC(O)C1CCCC=C1
Rotational constants A, B, C (GHz): 3.07601, 1.06277, 0.96649
Dipole moment mu (Debye): 1.3941
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1366.4239
Zero-point vibrational energy (Hartree): 0.206597
Internal energy at 0 K (Hartree): -388.311554
Internal energy at 298.15 K (Hartree): -388.302151
Enthalpy at 298.15 K (Hartree): -388.301207
Free energy at 298.15 K (Hartree): -388.345624
Heat capacity at 298.15 K (cal/mol K): 36.356
Atomization energy at 0 K (kcal/mol): -2176.8142882931
Atomization energy at 298.15 K (kcal/mol): -2191.35555435
Atomization enthalpy at 298.15 K (kcal/mol): -2204.396446388
Atomization free energy at 298.15 K (kcal/mol): -2022.196698202