Molecule SMILES: CC12CC(=O)C=CC1O2
Rotational constants A, B, C (GHz): 2.89791, 1.51014, 1.13632
Dipole moment mu (Debye): 3.743
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1080.0513
Zero-point vibrational energy (Hartree): 0.135547
Internal energy at 0 K (Hartree): -421.848652
Internal energy at 298.15 K (Hartree): -421.840757
Enthalpy at 298.15 K (Hartree): -421.839812
Free energy at 298.15 K (Hartree): -421.881037
Heat capacity at 298.15 K (cal/mol K): 30.386
Atomization energy at 0 K (kcal/mol): -1750.6911241541
Atomization energy at 298.15 K (kcal/mol): -1760.84672981
Atomization enthalpy at 298.15 K (kcal/mol): -1770.329018309
Atomization free energy at 298.15 K (kcal/mol): -1634.873043042