Molecule SMILES: CC(O)C1OCC1C=O
Rotational constants A, B, C (GHz): 1.91121, 1.73532, 1.16587
Dipole moment mu (Debye): 0.9578
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1122.6234
Zero-point vibrational energy (Hartree): 0.156819
Internal energy at 0 K (Hartree): -460.146926
Internal energy at 298.15 K (Hartree): -460.137393
Enthalpy at 298.15 K (Hartree): -460.136449
Free energy at 298.15 K (Hartree): -460.181492
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -1800.8422709431
Atomization energy at 298.15 K (kcal/mol): -1811.746494836
Atomization enthalpy at 298.15 K (kcal/mol): -1822.4154028541
Atomization free energy at 298.15 K (kcal/mol): -1672.765801516