Molecule SMILES: CCC12CC3OC1C23C
Rotational constants A, B, C (GHz): 2.52094, 1.43337, 1.17875
Dipole moment mu (Debye): 2.0069
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1175.1864
Zero-point vibrational energy (Hartree): 0.181672
Internal energy at 0 K (Hartree): -387.034378
Internal energy at 298.15 K (Hartree): -387.025529
Enthalpy at 298.15 K (Hartree): -387.024585
Free energy at 298.15 K (Hartree): -387.067822
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -2003.2264736231
Atomization energy at 298.15 K (kcal/mol): -2016.3382741781
Atomization enthalpy at 298.15 K (kcal/mol): -2028.193174206
Atomization free energy at 298.15 K (kcal/mol): -1861.58702467