Molecule SMILES: COC1C2CC2C2OC12
Rotational constants A, B, C (GHz): 2.96865, 1.54249, 1.23317
Dipole moment mu (Debye): 2.2028
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1064.4067
Zero-point vibrational energy (Hartree): 0.159771
Internal energy at 0 K (Hartree): -422.982398
Internal energy at 298.15 K (Hartree): -422.974544
Enthalpy at 298.15 K (Hartree): -422.9736
Free energy at 298.15 K (Hartree): -423.014996
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1834.2753229541
Atomization energy at 298.15 K (kcal/mol): -1846.233761967
Atomization enthalpy at 298.15 K (kcal/mol): -1856.902669985
Atomization free energy at 298.15 K (kcal/mol): -1705.2199394871