Molecule SMILES: CC1=CC2(C)OC2C1=O
Rotational constants A, B, C (GHz): 2.97358, 1.42071, 1.08981
Dipole moment mu (Debye): 3.3808
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1134.2896
Zero-point vibrational energy (Hartree): 0.134126
Internal energy at 0 K (Hartree): -421.842998
Internal energy at 298.15 K (Hartree): -421.834408
Enthalpy at 298.15 K (Hartree): -421.833463
Free energy at 298.15 K (Hartree): -421.876098
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1747.1431882681
Atomization energy at 298.15 K (kcal/mol): -1756.8626751691
Atomization enthalpy at 298.15 K (kcal/mol): -1766.344963668
Atomization free energy at 298.15 K (kcal/mol): -1631.7737760911