Molecule SMILES: COC1C2C3CC2C13C
Rotational constants A, B, C (GHz): 3.08113, 1.34867, 1.10957
Dipole moment mu (Debye): 0.8229
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0968
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1188.757
Zero-point vibrational energy (Hartree): 0.181717
Internal energy at 0 K (Hartree): -387.011464
Internal energy at 298.15 K (Hartree): -387.002838
Enthalpy at 298.15 K (Hartree): -387.001894
Free energy at 298.15 K (Hartree): -387.044668
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1988.847732397
Atomization energy at 298.15 K (kcal/mol): -2002.0994674591
Atomization enthalpy at 298.15 K (kcal/mol): -2013.954367487
Atomization free energy at 298.15 K (kcal/mol): -1847.0576812841