Molecule SMILES: CC1OC2(C)C3CC2C13
Rotational constants A, B, C (GHz): 2.85573, 1.67744, 1.29581
Dipole moment mu (Debye): 1.166
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.1004
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1064.6111
Zero-point vibrational energy (Hartree): 0.183148
Internal energy at 0 K (Hartree): -387.062977
Internal energy at 298.15 K (Hartree): -387.055083
Enthalpy at 298.15 K (Hartree): -387.054138
Free energy at 298.15 K (Hartree): -387.094798
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -2021.172603514
Atomization energy at 298.15 K (kcal/mol): -2034.8836751641
Atomization enthalpy at 298.15 K (kcal/mol): -2046.737947683
Atomization free energy at 298.15 K (kcal/mol): -1878.514707454