Molecule SMILES: CC12CC(CC(=O)C1)O2
Rotational constants A, B, C (GHz): 2.91207, 1.53064, 1.20894
Dipole moment mu (Debye): 2.5149
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1067.9612
Zero-point vibrational energy (Hartree): 0.159272
Internal energy at 0 K (Hartree): -423.051222
Internal energy at 298.15 K (Hartree): -423.043319
Enthalpy at 298.15 K (Hartree): -423.042375
Free energy at 298.15 K (Hartree): -423.083529
Heat capacity at 298.15 K (cal/mol K): 31.367
Atomization energy at 0 K (kcal/mol): -1877.4630023701
Atomization energy at 298.15 K (kcal/mol): -1889.3906934421
Atomization enthalpy at 298.15 K (kcal/mol): -1900.05960146
Atomization free energy at 298.15 K (kcal/mol): -1748.2250137841