Molecule SMILES: OC12CC1(CC=O)CC2
Rotational constants A, B, C (GHz): 3.13513, 1.04155, 0.91415
Dipole moment mu (Debye): 2.9328
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1313.0532
Zero-point vibrational energy (Hartree): 0.157049
Internal energy at 0 K (Hartree): -423.003387
Internal energy at 298.15 K (Hartree): -422.994163
Enthalpy at 298.15 K (Hartree): -422.993218
Free energy at 298.15 K (Hartree): -423.038448
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1847.446109355
Atomization energy at 298.15 K (kcal/mol): -1858.5448610381
Atomization enthalpy at 298.15 K (kcal/mol): -1869.213141547
Atomization free energy at 298.15 K (kcal/mol): -1719.9362805551