Molecule SMILES: CC12CC(CC=O)(C1)O2
Rotational constants A, B, C (GHz): 4.38114, 0.92446, 0.88706
Dipole moment mu (Debye): 3.2462
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1364.231
Zero-point vibrational energy (Hartree): 0.156313
Internal energy at 0 K (Hartree): -422.980209
Internal energy at 298.15 K (Hartree): -422.971198
Enthalpy at 298.15 K (Hartree): -422.970254
Free energy at 298.15 K (Hartree): -423.014672
Heat capacity at 298.15 K (cal/mol K): 33.33
Atomization energy at 0 K (kcal/mol): -1832.9017057531
Atomization energy at 298.15 K (kcal/mol): -1844.1341168531
Atomization enthalpy at 298.15 K (kcal/mol): -1854.8030248711
Atomization free energy at 298.15 K (kcal/mol): -1705.0166265711