Molecule SMILES: OC1C2CC2OCC1=O
Rotational constants A, B, C (GHz): 2.36526, 1.8693, 1.2148
Dipole moment mu (Debye): 2.4969
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1012.0361
Zero-point vibrational energy (Hartree): 0.136222
Internal energy at 0 K (Hartree): -458.955532
Internal energy at 298.15 K (Hartree): -458.947769
Enthalpy at 298.15 K (Hartree): -458.946825
Free energy at 298.15 K (Hartree): -458.987996
Heat capacity at 298.15 K (cal/mol K): 29.901
Atomization energy at 0 K (kcal/mol): -1681.0834333111
Atomization energy at 298.15 K (kcal/mol): -1691.321242646
Atomization enthalpy at 298.15 K (kcal/mol): -1700.804158654
Atomization free energy at 298.15 K (kcal/mol): -1565.058901738