Molecule SMILES: CC1=CCC2C(O)C12O
Rotational constants A, B, C (GHz): 2.0267, 1.7055, 1.43406
Dipole moment mu (Debye): 1.187
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1048.4216
Zero-point vibrational energy (Hartree): 0.15816
Internal energy at 0 K (Hartree): -423.019668
Internal energy at 298.15 K (Hartree): -423.010822
Enthalpy at 298.15 K (Hartree): -423.009878
Free energy at 298.15 K (Hartree): -423.052455
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1857.6625833841
Atomization energy at 298.15 K (kcal/mol): -1868.9985334691
Atomization enthalpy at 298.15 K (kcal/mol): -1879.6674414871
Atomization free energy at 298.15 K (kcal/mol): -1728.7257991181