Molecule SMILES: OCC(OC=O)C1CC1
Rotational constants A, B, C (GHz): 1.84859, 1.27129, 0.83314
Dipole moment mu (Debye): 3.3449
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1391.0773
Zero-point vibrational energy (Hartree): 0.157457
Internal energy at 0 K (Hartree): -460.165481
Internal energy at 298.15 K (Hartree): -460.155811
Enthalpy at 298.15 K (Hartree): -460.154867
Free energy at 298.15 K (Hartree): -460.201294
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -1812.4857004381
Atomization energy at 298.15 K (kcal/mol): -1823.3039555981
Atomization enthalpy at 298.15 K (kcal/mol): -1833.9728636161
Atomization free energy at 298.15 K (kcal/mol): -1685.191734734