Molecule SMILES: C1C(CC1=O)OCC=O
Rotational constants A, B, C (GHz): 6.97471, 0.62062, 0.5946
Dipole moment mu (Debye): 1.1948
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1766.7754
Zero-point vibrational energy (Hartree): 0.131714
Internal energy at 0 K (Hartree): -458.962282
Internal energy at 298.15 K (Hartree): -458.95296
Enthalpy at 298.15 K (Hartree): -458.952016
Free energy at 298.15 K (Hartree): -458.998347
Heat capacity at 298.15 K (cal/mol K): 32.16
Atomization energy at 0 K (kcal/mol): -1685.3191190611
Atomization energy at 298.15 K (kcal/mol): -1694.5786418651
Atomization enthalpy at 298.15 K (kcal/mol): -1704.061557873
Atomization free energy at 298.15 K (kcal/mol): -1571.554247397