Molecule SMILES: CC1=C(C)CC(C)(O)C1
Rotational constants A, B, C (GHz): 2.47456, 1.216, 0.99993
Dipole moment mu (Debye): 1.3061
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1336.8909
Zero-point vibrational energy (Hartree): 0.203533
Internal energy at 0 K (Hartree): -388.325525
Internal energy at 298.15 K (Hartree): -388.315251
Enthalpy at 298.15 K (Hartree): -388.314307
Free energy at 298.15 K (Hartree): -388.3601
Heat capacity at 298.15 K (cal/mol K): 39.218
Atomization energy at 0 K (kcal/mol): -2185.5812165321
Atomization energy at 298.15 K (kcal/mol): -2199.5759222501
Atomization enthalpy at 298.15 K (kcal/mol): -2212.616814288
Atomization free energy at 298.15 K (kcal/mol): -2031.2805184861