Molecule SMILES: OCC1C2CCC1C2=O
Rotational constants A, B, C (GHz): 2.9421, 1.25349, 1.13507
Dipole moment mu (Debye): 4.0581
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1145.3863
Zero-point vibrational energy (Hartree): 0.160634
Internal energy at 0 K (Hartree): -423.021211
Internal energy at 298.15 K (Hartree): -423.013064
Enthalpy at 298.15 K (Hartree): -423.01212
Free energy at 298.15 K (Hartree): -423.054193
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -1858.6308297711
Atomization energy at 298.15 K (kcal/mol): -1870.405408647
Atomization enthalpy at 298.15 K (kcal/mol): -1881.074316665
Atomization free energy at 298.15 K (kcal/mol): -1729.81640976