Molecule SMILES: OC1CC2CC1(O)C2=O
Rotational constants A, B, C (GHz): 2.48864, 1.72416, 1.34398
Dipole moment mu (Debye): 4.3905
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 981.9464
Zero-point vibrational energy (Hartree): 0.135896
Internal energy at 0 K (Hartree): -458.959867
Internal energy at 298.15 K (Hartree): -458.951903
Enthalpy at 298.15 K (Hartree): -458.950959
Free energy at 298.15 K (Hartree): -458.991944
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1683.8036848261
Atomization energy at 298.15 K (kcal/mol): -1693.915364852
Atomization enthalpy at 298.15 K (kcal/mol): -1703.39828086
Atomization free energy at 298.15 K (kcal/mol): -1567.5363072701