Molecule SMILES: CC12CC1C=CC(=O)O2
Rotational constants A, B, C (GHz): 2.77952, 1.62611, 1.19248
Dipole moment mu (Debye): 4.8417
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1048.6185
Zero-point vibrational energy (Hartree): 0.13618
Internal energy at 0 K (Hartree): -421.864177
Internal energy at 298.15 K (Hartree): -421.856475
Enthalpy at 298.15 K (Hartree): -421.855531
Free energy at 298.15 K (Hartree): -421.896198
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1760.4332013791
Atomization energy at 298.15 K (kcal/mol): -1770.7099162721
Atomization enthalpy at 298.15 K (kcal/mol): -1780.19283228
Atomization free energy at 298.15 K (kcal/mol): -1644.3867069911