Molecule SMILES: CC1=CCC(CO)C1O
Rotational constants A, B, C (GHz): 3.18379, 1.07683, 0.87461
Dipole moment mu (Debye): 0.895
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1368.4127
Zero-point vibrational energy (Hartree): 0.181903
Internal energy at 0 K (Hartree): -424.236877
Internal energy at 298.15 K (Hartree): -424.227099
Enthalpy at 298.15 K (Hartree): -424.226155
Free energy at 298.15 K (Hartree): -424.271458
Heat capacity at 298.15 K (cal/mol K): 36.352
Atomization energy at 0 K (kcal/mol): -1993.6205658511
Atomization energy at 298.15 K (kcal/mol): -2006.1487830361
Atomization enthalpy at 298.15 K (kcal/mol): -2018.003683064
Atomization free energy at 298.15 K (kcal/mol): -1852.4385709591