Molecule SMILES: CC1C(OC1=O)C1CC1
Rotational constants A, B, C (GHz): 3.20146, 1.06394, 0.86293
Dipole moment mu (Debye): 4.3517
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1360.3643
Zero-point vibrational energy (Hartree): 0.158873
Internal energy at 0 K (Hartree): -423.048005
Internal energy at 298.15 K (Hartree): -423.039208
Enthalpy at 298.15 K (Hartree): -423.038264
Free energy at 298.15 K (Hartree): -423.08207
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1875.444305917
Atomization energy at 298.15 K (kcal/mol): -1886.811003943
Atomization enthalpy at 298.15 K (kcal/mol): -1897.4799119611
Atomization free energy at 298.15 K (kcal/mol): -1747.309478153