Molecule SMILES: CCC12CC3C(OC1)C23
Rotational constants A, B, C (GHz): 3.20958, 1.4227, 1.24032
Dipole moment mu (Debye): 1.722
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1101.9319
Zero-point vibrational energy (Hartree): 0.183922
Internal energy at 0 K (Hartree): -387.06502
Internal energy at 298.15 K (Hartree): -387.057148
Enthalpy at 298.15 K (Hartree): -387.056204
Free energy at 298.15 K (Hartree): -387.097176
Heat capacity at 298.15 K (cal/mol K): 31.708
Atomization energy at 0 K (kcal/mol): -2022.4546044011
Atomization energy at 298.15 K (kcal/mol): -2036.1794812491
Atomization enthalpy at 298.15 K (kcal/mol): -2048.034381277
Atomization free energy at 298.15 K (kcal/mol): -1880.0069238561