Molecule SMILES: COC1(C)C2CC(C)C12
Rotational constants A, B, C (GHz): 2.36811, 1.41251, 1.22001
Dipole moment mu (Debye): 1.1889
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1201.8841
Zero-point vibrational energy (Hartree): 0.204332
Internal energy at 0 K (Hartree): -388.257493
Internal energy at 298.15 K (Hartree): -388.247749
Enthalpy at 298.15 K (Hartree): -388.246805
Free energy at 298.15 K (Hartree): -388.29137
Heat capacity at 298.15 K (cal/mol K): 37.306
Atomization energy at 0 K (kcal/mol): -2142.8905242441
Atomization energy at 298.15 K (kcal/mol): -2157.2178097321
Atomization enthalpy at 298.15 K (kcal/mol): -2170.25870177
Atomization free energy at 298.15 K (kcal/mol): -1988.151824916