Molecule SMILES: CC1COC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.4306, 1.36908, 1.12049
Dipole moment mu (Debye): 2.0995
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.1003
HOMO-LUMO gap (Hartree): 0.1433
Electronic spatial extent r2 (Bohr^2): 1137.0831
Zero-point vibrational energy (Hartree): 0.133234
Internal energy at 0 K (Hartree): -458.954434
Internal energy at 298.15 K (Hartree): -458.94521
Enthalpy at 298.15 K (Hartree): -458.944266
Free energy at 298.15 K (Hartree): -458.989719
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1680.3944284291
Atomization energy at 298.15 K (kcal/mol): -1689.7154471151
Atomization enthalpy at 298.15 K (kcal/mol): -1699.198363123
Atomization free energy at 298.15 K (kcal/mol): -1566.140099745