Molecule SMILES: CC1OC(CC=O)C1O
Rotational constants A, B, C (GHz): 3.23065, 0.92101, 0.81218
Dipole moment mu (Debye): 3.2152
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1437.0329
Zero-point vibrational energy (Hartree): 0.156312
Internal energy at 0 K (Hartree): -460.151506
Internal energy at 298.15 K (Hartree): -460.141621
Enthalpy at 298.15 K (Hartree): -460.140677
Free energy at 298.15 K (Hartree): -460.188048
Heat capacity at 298.15 K (cal/mol K): 34.6
Atomization energy at 0 K (kcal/mol): -1803.7162621631
Atomization energy at 298.15 K (kcal/mol): -1814.399602888
Atomization enthalpy at 298.15 K (kcal/mol): -1825.068510906
Atomization free energy at 298.15 K (kcal/mol): -1676.8797505201