Molecule SMILES: CC1=C(C)C(C)(O)CC1
Rotational constants A, B, C (GHz): 2.26826, 1.4314, 1.09492
Dipole moment mu (Debye): 1.4476
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1250.795
Zero-point vibrational energy (Hartree): 0.203636
Internal energy at 0 K (Hartree): -388.325093
Internal energy at 298.15 K (Hartree): -388.314683
Enthalpy at 298.15 K (Hartree): -388.313739
Free energy at 298.15 K (Hartree): -388.359686
Heat capacity at 298.15 K (cal/mol K): 39.386
Atomization energy at 0 K (kcal/mol): -2185.310132644
Atomization energy at 298.15 K (kcal/mol): -2199.2194971381
Atomization enthalpy at 298.15 K (kcal/mol): -2212.260389176
Atomization free energy at 298.15 K (kcal/mol): -2031.0207297601