Molecule SMILES: CC12CC3C(C1)C23O
Rotational constants A, B, C (GHz): 2.82003, 2.30036, 1.93306
Dipole moment mu (Debye): 1.2781
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 812.5657
Zero-point vibrational energy (Hartree): 0.153792
Internal energy at 0 K (Hartree): -347.753118
Internal energy at 298.15 K (Hartree): -347.745842
Enthalpy at 298.15 K (Hartree): -347.744897
Free energy at 298.15 K (Hartree): -347.783967
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1730.923963145
Atomization energy at 298.15 K (kcal/mol): -1742.356549616
Atomization enthalpy at 298.15 K (kcal/mol): -1752.432461629
Atomization free energy at 298.15 K (kcal/mol): -1610.1542085141