Molecule SMILES: COC1C2CC2C1OC
Rotational constants A, B, C (GHz): 2.02702, 1.66604, 1.07635
Dipole moment mu (Debye): 1.7591
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1206.0413
Zero-point vibrational energy (Hartree): 0.181378
Internal energy at 0 K (Hartree): -424.172343
Internal energy at 298.15 K (Hartree): -424.162959
Enthalpy at 298.15 K (Hartree): -424.162015
Free energy at 298.15 K (Hartree): -424.206698
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1953.1249000451
Atomization energy at 298.15 K (kcal/mol): -1965.9003557761
Atomization enthalpy at 298.15 K (kcal/mol): -1977.755255804
Atomization free energy at 298.15 K (kcal/mol): -1811.801088119