Molecule SMILES: CC(O)CCC1CC1O
Rotational constants A, B, C (GHz): 3.72133, 0.64315, 0.5976
Dipole moment mu (Debye): 2.4395
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1932.1937
Zero-point vibrational energy (Hartree): 0.203506
Internal energy at 0 K (Hartree): -425.409466
Internal energy at 298.15 K (Hartree): -425.398727
Enthalpy at 298.15 K (Hartree): -425.397783
Free energy at 298.15 K (Hartree): -425.445982
Heat capacity at 298.15 K (cal/mol K): 39.55
Atomization energy at 0 K (kcal/mol): -2101.5790967381
Atomization energy at 298.15 K (kcal/mol): -2115.281383262
Atomization enthalpy at 298.15 K (kcal/mol): -2128.3222753
Atomization free energy at 298.15 K (kcal/mol): -1948.240369989