Molecule SMILES: OC1C2CCC(C2)C1=O
Rotational constants A, B, C (GHz): 2.35833, 1.85254, 1.48824
Dipole moment mu (Debye): 2.5036
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 968.9094
Zero-point vibrational energy (Hartree): 0.162111
Internal energy at 0 K (Hartree): -423.065265
Internal energy at 298.15 K (Hartree): -423.057905
Enthalpy at 298.15 K (Hartree): -423.056961
Free energy at 298.15 K (Hartree): -423.096846
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1886.2751112571
Atomization energy at 298.15 K (kcal/mol): -1898.543539716
Atomization enthalpy at 298.15 K (kcal/mol): -1909.212447734
Atomization free energy at 298.15 K (kcal/mol): -1756.5815511371