Molecule SMILES: CC12CC(CC=O)C1O2
Rotational constants A, B, C (GHz): 5.19094, 0.80969, 0.76194
Dipole moment mu (Debye): 3.3338
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1500.649
Zero-point vibrational energy (Hartree): 0.156692
Internal energy at 0 K (Hartree): -423.004368
Internal energy at 298.15 K (Hartree): -422.995265
Enthalpy at 298.15 K (Hartree): -422.994321
Free energy at 298.15 K (Hartree): -423.039024
Heat capacity at 298.15 K (cal/mol K): 33.102
Atomization energy at 0 K (kcal/mol): -1848.0616956841
Atomization energy at 298.15 K (kcal/mol): -1859.2363759561
Atomization enthalpy at 298.15 K (kcal/mol): -1869.9052839741
Atomization free energy at 298.15 K (kcal/mol): -1720.2977257391