Molecule SMILES: OC(CC1COC1)C=O
Rotational constants A, B, C (GHz): 4.54487, 0.77435, 0.70842
Dipole moment mu (Debye): 2.9788
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1560.4834
Zero-point vibrational energy (Hartree): 0.157478
Internal energy at 0 K (Hartree): -460.143795
Internal energy at 298.15 K (Hartree): -460.134441
Enthalpy at 298.15 K (Hartree): -460.133497
Free energy at 298.15 K (Hartree): -460.179306
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1798.8775402641
Atomization energy at 298.15 K (kcal/mol): -1809.8940882681
Atomization enthalpy at 298.15 K (kcal/mol): -1820.562996286
Atomization free energy at 298.15 K (kcal/mol): -1671.3940668421