Molecule SMILES: OC1CCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.54189, 1.66266, 1.14697
Dipole moment mu (Debye): 3.031
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1083.0062
Zero-point vibrational energy (Hartree): 0.160476
Internal energy at 0 K (Hartree): -423.04026
Internal energy at 298.15 K (Hartree): -423.032301
Enthalpy at 298.15 K (Hartree): -423.031357
Free energy at 298.15 K (Hartree): -423.07312
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1870.5842487121
Atomization energy at 298.15 K (kcal/mol): -1882.4767992801
Atomization enthalpy at 298.15 K (kcal/mol): -1893.145707298
Atomization free energy at 298.15 K (kcal/mol): -1741.6932726031