Molecule SMILES: CC1(CC=O)CC1O
Rotational constants A, B, C (GHz): 4.85055, 1.09011, 1.02484
Dipole moment mu (Debye): 3.5927
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1161.79
Zero-point vibrational energy (Hartree): 0.15063
Internal energy at 0 K (Hartree): -384.932226
Internal energy at 298.15 K (Hartree): -384.923104
Enthalpy at 298.15 K (Hartree): -384.92216
Free energy at 298.15 K (Hartree): -384.966307
Heat capacity at 298.15 K (cal/mol K): 32.691
Atomization energy at 0 K (kcal/mol): -1706.6399923541
Atomization energy at 298.15 K (kcal/mol): -1716.9135697021
Atomization enthalpy at 298.15 K (kcal/mol): -1726.990109224
Atomization free energy at 298.15 K (kcal/mol): -1587.642323139