Molecule SMILES: CC12CC(O)(C1)C=C2
Rotational constants A, B, C (GHz): 4.10219, 1.83805, 1.59612
Dipole moment mu (Debye): 1.3153
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 864.6361
Zero-point vibrational energy (Hartree): 0.153439
Internal energy at 0 K (Hartree): -347.774686
Internal energy at 298.15 K (Hartree): -347.76737
Enthalpy at 298.15 K (Hartree): -347.766426
Free energy at 298.15 K (Hartree): -347.805412
Heat capacity at 298.15 K (cal/mol K): 29.967
Atomization energy at 0 K (kcal/mol): -1744.458077257
Atomization energy at 298.15 K (kcal/mol): -1755.8655633681
Atomization enthalpy at 298.15 K (kcal/mol): -1765.94210289
Atomization free energy at 298.15 K (kcal/mol): -1623.611139019