Molecule SMILES: COC1C2C3CC2(C)C13
Rotational constants A, B, C (GHz): 3.55059, 1.18678, 1.04431
Dipole moment mu (Debye): 1.1729
Isotropic polarizability alpha (Bohr^3): 84.0
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1246.1114
Zero-point vibrational energy (Hartree): 0.181668
Internal energy at 0 K (Hartree): -387.010517
Internal energy at 298.15 K (Hartree): -387.001911
Enthalpy at 298.15 K (Hartree): -387.000967
Free energy at 298.15 K (Hartree): -387.043697
Heat capacity at 298.15 K (cal/mol K): 33.107
Atomization energy at 0 K (kcal/mol): -1988.253481374
Atomization energy at 298.15 K (kcal/mol): -2001.517766616
Atomization enthalpy at 298.15 K (kcal/mol): -2013.372666644
Atomization free energy at 298.15 K (kcal/mol): -1846.448370045