Molecule SMILES: COCC12OC1CC2O
Rotational constants A, B, C (GHz): 2.92727, 1.05445, 0.95384
Dipole moment mu (Debye): 1.9246
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1330.36
Zero-point vibrational energy (Hartree): 0.15734
Internal energy at 0 K (Hartree): -460.10718
Internal energy at 298.15 K (Hartree): -460.097972
Enthalpy at 298.15 K (Hartree): -460.097028
Free energy at 298.15 K (Hartree): -460.141876
Heat capacity at 298.15 K (cal/mol K): 33.432
Atomization energy at 0 K (kcal/mol): -1775.9012982291
Atomization energy at 298.15 K (kcal/mol): -1787.0094625471
Atomization enthalpy at 298.15 K (kcal/mol): -1797.6783705651
Atomization free energy at 298.15 K (kcal/mol): -1647.9064049721