Molecule SMILES: CC1COC1CCC=O
Rotational constants A, B, C (GHz): 3.70956, 0.72653, 0.65218
Dipole moment mu (Debye): 3.7646
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1730.0146
Zero-point vibrational energy (Hartree): 0.180486
Internal energy at 0 K (Hartree): -424.221178
Internal energy at 298.15 K (Hartree): -424.211106
Enthalpy at 298.15 K (Hartree): -424.210162
Free energy at 298.15 K (Hartree): -424.258897
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -1983.7693020601
Atomization energy at 298.15 K (kcal/mol): -1996.113031599
Atomization enthalpy at 298.15 K (kcal/mol): -2007.967931627
Atomization free energy at 298.15 K (kcal/mol): -1844.55643041