Molecule SMILES: COC1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.8932, 1.41756, 1.27326
Dipole moment mu (Debye): 1.0161
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1046.0508
Zero-point vibrational energy (Hartree): 0.160514
Internal energy at 0 K (Hartree): -385.829
Internal energy at 298.15 K (Hartree): -385.821778
Enthalpy at 298.15 K (Hartree): -385.820834
Free energy at 298.15 K (Hartree): -385.860804
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -1874.6925501351
Atomization energy at 298.15 K (kcal/mol): -1887.0482023451
Atomization enthalpy at 298.15 K (kcal/mol): -1897.717110363
Atomization free energy at 298.15 K (kcal/mol): -1745.394948194