Molecule SMILES: OCC(O)C1(CO)CC1
Rotational constants A, B, C (GHz): 1.9156, 1.5353, 1.00703
Dipole moment mu (Debye): 2.4412
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1238.8807
Zero-point vibrational energy (Hartree): 0.181499
Internal energy at 0 K (Hartree): -461.330817
Internal energy at 298.15 K (Hartree): -461.320908
Enthalpy at 298.15 K (Hartree): -461.319963
Free energy at 298.15 K (Hartree): -461.36531
Heat capacity at 298.15 K (cal/mol K): 37.668
Atomization energy at 0 K (kcal/mol): -1915.8929085481
Atomization energy at 298.15 K (kcal/mol): -1928.338294545
Atomization enthalpy at 298.15 K (kcal/mol): -1940.192567064
Atomization free energy at 298.15 K (kcal/mol): -1774.3996691921