Molecule SMILES: OC1C2C1C(O)C2O
Rotational constants A, B, C (GHz): 3.57709, 1.73145, 1.47588
Dipole moment mu (Debye): 0.7991
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 875.7284
Zero-point vibrational energy (Hartree): 0.130226
Internal energy at 0 K (Hartree): -420.827422
Internal energy at 298.15 K (Hartree): -420.819889
Enthalpy at 298.15 K (Hartree): -420.818944
Free energy at 298.15 K (Hartree): -420.858887
Heat capacity at 298.15 K (cal/mol K): 29.164
Atomization energy at 0 K (kcal/mol): -1504.5413062691
Atomization energy at 298.15 K (kcal/mol): -1514.034262421
Atomization enthalpy at 298.15 K (kcal/mol): -1522.924182424
Atomization free energy at 298.15 K (kcal/mol): -1397.0170116101