Molecule SMILES: CC12CCC3C(O1)C23
Rotational constants A, B, C (GHz): 3.48045, 2.43251, 1.92796
Dipole moment mu (Debye): 1.6044
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 773.7086
Zero-point vibrational energy (Hartree): 0.1551
Internal energy at 0 K (Hartree): -347.781937
Internal energy at 298.15 K (Hartree): -347.775335
Enthalpy at 298.15 K (Hartree): -347.774391
Free energy at 298.15 K (Hartree): -347.812144
Heat capacity at 298.15 K (cal/mol K): 27.106
Atomization energy at 0 K (kcal/mol): -1749.0081450161
Atomization energy at 298.15 K (kcal/mol): -1760.8636725531
Atomization enthalpy at 298.15 K (kcal/mol): -1770.940212075
Atomization free energy at 298.15 K (kcal/mol): -1627.835529607