Molecule SMILES: OC12COCC1OC2=O
Rotational constants A, B, C (GHz): 2.52334, 1.7104, 1.42541
Dipole moment mu (Debye): 3.3106
Isotropic polarizability alpha (Bohr^3): 60.47
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 940.7577
Zero-point vibrational energy (Hartree): 0.112907
Internal energy at 0 K (Hartree): -494.919259
Internal energy at 298.15 K (Hartree): -494.91176
Enthalpy at 298.15 K (Hartree): -494.910816
Free energy at 298.15 K (Hartree): -494.951295
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1521.9885665051
Atomization energy at 298.15 K (kcal/mol): -1530.6143052191
Atomization enthalpy at 298.15 K (kcal/mol): -1538.911229217
Atomization free energy at 298.15 K (kcal/mol): -1418.8103991801