Molecule SMILES: COC1C2CC1COC2
Rotational constants A, B, C (GHz): 3.3966, 1.2122, 1.12238
Dipole moment mu (Debye): 1.3472
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1185.5406
Zero-point vibrational energy (Hartree): 0.184045
Internal energy at 0 K (Hartree): -424.200367
Internal energy at 298.15 K (Hartree): -424.192159
Enthalpy at 298.15 K (Hartree): -424.191215
Free energy at 298.15 K (Hartree): -424.233081
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1970.7102122611
Atomization energy at 298.15 K (kcal/mol): -1984.223618576
Atomization enthalpy at 298.15 K (kcal/mol): -1996.078518604
Atomization free energy at 298.15 K (kcal/mol): -1828.3566580661