Molecule SMILES: CC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.99234, 3.05434, 2.62386
Dipole moment mu (Debye): 1.6347
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 589.1686
Zero-point vibrational energy (Hartree): 0.12522
Internal energy at 0 K (Hartree): -308.455402
Internal energy at 298.15 K (Hartree): -308.449654
Enthalpy at 298.15 K (Hartree): -308.448709
Free energy at 298.15 K (Hartree): -308.484455
Heat capacity at 298.15 K (cal/mol K): 23.104
Atomization energy at 0 K (kcal/mol): -1448.295164563
Atomization energy at 298.15 K (kcal/mol): -1458.0202990451
Atomization enthalpy at 298.15 K (kcal/mol): -1466.317850552
Atomization free energy at 298.15 K (kcal/mol): -1348.8964839451