Molecule SMILES: OC12CC3(O)CC1C2C3
Rotational constants A, B, C (GHz): 3.23466, 1.48123, 1.3949
Dipole moment mu (Debye): 1.6415
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 994.9156
Zero-point vibrational energy (Hartree): 0.160804
Internal energy at 0 K (Hartree): -423.030864
Internal energy at 298.15 K (Hartree): -423.02345
Enthalpy at 298.15 K (Hartree): -423.022506
Free energy at 298.15 K (Hartree): -423.061925
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1864.6881741481
Atomization energy at 298.15 K (kcal/mol): -1876.922717121
Atomization enthalpy at 298.15 K (kcal/mol): -1887.591625139
Atomization free energy at 298.15 K (kcal/mol): -1734.668309348