Molecule SMILES: OCCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.884, 1.47084, 1.09904
Dipole moment mu (Debye): 1.4568
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1070.5119
Zero-point vibrational energy (Hartree): 0.127758
Internal energy at 0 K (Hartree): -420.85488
Internal energy at 298.15 K (Hartree): -420.846172
Enthalpy at 298.15 K (Hartree): -420.845228
Free energy at 298.15 K (Hartree): -420.888773
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1521.771448391
Atomization energy at 298.15 K (kcal/mol): -1530.527081468
Atomization enthalpy at 298.15 K (kcal/mol): -1539.41762898
Atomization free energy at 298.15 K (kcal/mol): -1415.7707455841