Molecule SMILES: CC1(C)C2C3OC2(C)C13
Rotational constants A, B, C (GHz): 2.8648, 1.59286, 1.19473
Dipole moment mu (Debye): 1.8662
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1108.4197
Zero-point vibrational energy (Hartree): 0.179982
Internal energy at 0 K (Hartree): -387.010994
Internal energy at 298.15 K (Hartree): -387.002121
Enthalpy at 298.15 K (Hartree): -387.001177
Free energy at 298.15 K (Hartree): -387.04377
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -1988.552803167
Atomization energy at 298.15 K (kcal/mol): -2001.6495435061
Atomization enthalpy at 298.15 K (kcal/mol): -2013.504443534
Atomization free energy at 298.15 K (kcal/mol): -1846.4941782021