Molecule SMILES: OC1C2CC2C1CC=O
Rotational constants A, B, C (GHz): 3.13068, 1.1416, 0.99651
Dipole moment mu (Debye): 3.8853
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1228.5913
Zero-point vibrational energy (Hartree): 0.15789
Internal energy at 0 K (Hartree): -422.999335
Internal energy at 298.15 K (Hartree): -422.990409
Enthalpy at 298.15 K (Hartree): -422.989465
Free energy at 298.15 K (Hartree): -423.033878
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1844.903442887
Atomization energy at 298.15 K (kcal/mol): -1856.189192252
Atomization enthalpy at 298.15 K (kcal/mol): -1866.85810027
Atomization free energy at 298.15 K (kcal/mol): -1717.068564425