Molecule SMILES: CC1C2C3COC2C13
Rotational constants A, B, C (GHz): 5.42651, 1.72527, 1.58055
Dipole moment mu (Debye): 1.5932
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.1003
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 860.7888
Zero-point vibrational energy (Hartree): 0.155877
Internal energy at 0 K (Hartree): -347.760463
Internal energy at 298.15 K (Hartree): -347.754107
Enthalpy at 298.15 K (Hartree): -347.753163
Free energy at 298.15 K (Hartree): -347.790568
Heat capacity at 298.15 K (cal/mol K): 25.998
Atomization energy at 0 K (kcal/mol): -1735.5330167501
Atomization energy at 298.15 K (kcal/mol): -1747.542911501
Atomization enthalpy at 298.15 K (kcal/mol): -1757.619451023
Atomization free energy at 298.15 K (kcal/mol): -1614.2963954231