Molecule SMILES: C1C2CCOC3CC3C12
Rotational constants A, B, C (GHz): 2.36972, 1.88861, 1.33172
Dipole moment mu (Debye): 0.9625
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1034.1643
Zero-point vibrational energy (Hartree): 0.185564
Internal energy at 0 K (Hartree): -387.051567
Internal energy at 298.15 K (Hartree): -387.044081
Enthalpy at 298.15 K (Hartree): -387.043137
Free energy at 298.15 K (Hartree): -387.083041
Heat capacity at 298.15 K (cal/mol K): 31.153
Atomization energy at 0 K (kcal/mol): -2014.012725824
Atomization energy at 298.15 K (kcal/mol): -2027.9798211461
Atomization enthalpy at 298.15 K (kcal/mol): -2039.834721174
Atomization free energy at 298.15 K (kcal/mol): -1871.137084141