Molecule SMILES: OC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.60203, 3.28019, 2.05843
Dipole moment mu (Debye): 2.0937
Isotropic polarizability alpha (Bohr^3): 54.13
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 630.7178
Zero-point vibrational energy (Hartree): 0.101504
Internal energy at 0 K (Hartree): -344.434827
Internal energy at 298.15 K (Hartree): -344.42854
Enthalpy at 298.15 K (Hartree): -344.427595
Free energy at 298.15 K (Hartree): -344.464919
Heat capacity at 298.15 K (cal/mol K): 23.213
Atomization energy at 0 K (kcal/mol): -1299.050934039
Atomization energy at 298.15 K (kcal/mol): -1306.660108173
Atomization enthalpy at 298.15 K (kcal/mol): -1313.77166767
Atomization free energy at 298.15 K (kcal/mol): -1213.4191733721