Molecule SMILES: C1CC1COC(=O)C=O
Rotational constants A, B, C (GHz): 3.90785, 0.85889, 0.80411
Dipole moment mu (Debye): 2.0534
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1446.2609
Zero-point vibrational energy (Hartree): 0.134039
Internal energy at 0 K (Hartree): -458.977561
Internal energy at 298.15 K (Hartree): -458.968419
Enthalpy at 298.15 K (Hartree): -458.967475
Free energy at 298.15 K (Hartree): -459.013012
Heat capacity at 298.15 K (cal/mol K): 31.732
Atomization energy at 0 K (kcal/mol): -1694.906829072
Atomization energy at 298.15 K (kcal/mol): -1704.279303496
Atomization enthalpy at 298.15 K (kcal/mol): -1713.762219504
Atomization free energy at 298.15 K (kcal/mol): -1580.756666882