Molecule SMILES: CC1CC2=CC(=O)OC12
Rotational constants A, B, C (GHz): 3.33209, 1.38416, 1.23098
Dipole moment mu (Debye): 5.1139
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1050.9512
Zero-point vibrational energy (Hartree): 0.136753
Internal energy at 0 K (Hartree): -421.849154
Internal energy at 298.15 K (Hartree): -421.841642
Enthalpy at 298.15 K (Hartree): -421.840698
Free energy at 298.15 K (Hartree): -421.881091
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1751.0061336721
Atomization energy at 298.15 K (kcal/mol): -1761.4020752751
Atomization enthalpy at 298.15 K (kcal/mol): -1770.884991283
Atomization free energy at 298.15 K (kcal/mol): -1634.9069285281