Molecule SMILES: OC12CC3C4CC1C4C23
Rotational constants A, B, C (GHz): 2.94464, 1.91039, 1.73269
Dipole moment mu (Debye): 1.2467
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 882.3208
Zero-point vibrational energy (Hartree): 0.161402
Internal energy at 0 K (Hartree): -385.822565
Internal energy at 298.15 K (Hartree): -385.816035
Enthalpy at 298.15 K (Hartree): -385.815091
Free energy at 298.15 K (Hartree): -385.852895
Heat capacity at 298.15 K (cal/mol K): 28.486
Atomization energy at 0 K (kcal/mol): -1870.65452972
Atomization energy at 298.15 K (kcal/mol): -1883.4444181581
Atomization enthalpy at 298.15 K (kcal/mol): -1894.113326176
Atomization free energy at 298.15 K (kcal/mol): -1740.4319795131