Molecule SMILES: COC1C2C3C2C1C3C
Rotational constants A, B, C (GHz): 2.89683, 1.37703, 1.11563
Dipole moment mu (Debye): 1.0646
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1185.429
Zero-point vibrational energy (Hartree): 0.182497
Internal energy at 0 K (Hartree): -387.033721
Internal energy at 298.15 K (Hartree): -387.025262
Enthalpy at 298.15 K (Hartree): -387.024318
Free energy at 298.15 K (Hartree): -387.06677
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -2002.8142002101
Atomization energy at 298.15 K (kcal/mol): -2016.1707292751
Atomization enthalpy at 298.15 K (kcal/mol): -2028.025629303
Atomization free energy at 298.15 K (kcal/mol): -1860.9268852021