Molecule SMILES: CC1CC(OCO1)C=O
Rotational constants A, B, C (GHz): 2.75582, 1.27734, 1.10769
Dipole moment mu (Debye): 2.841
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1172.5585
Zero-point vibrational energy (Hartree): 0.158807
Internal energy at 0 K (Hartree): -460.174668
Internal energy at 298.15 K (Hartree): -460.166086
Enthalpy at 298.15 K (Hartree): -460.165142
Free energy at 298.15 K (Hartree): -460.207978
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1818.2506256211
Atomization energy at 298.15 K (kcal/mol): -1829.751610573
Atomization enthalpy at 298.15 K (kcal/mol): -1840.4205185911
Atomization free energy at 298.15 K (kcal/mol): -1689.3860048901