Molecule SMILES: COC1COC1C(C)C
Rotational constants A, B, C (GHz): 2.36751, 1.22578, 0.89338
Dipole moment mu (Debye): 2.2082
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1404.3637
Zero-point vibrational energy (Hartree): 0.203682
Internal energy at 0 K (Hartree): -425.403494
Internal energy at 298.15 K (Hartree): -425.393034
Enthalpy at 298.15 K (Hartree): -425.39209
Free energy at 298.15 K (Hartree): -425.43923
Heat capacity at 298.15 K (cal/mol K): 37.73
Atomization energy at 0 K (kcal/mol): -2097.8316129901
Atomization energy at 298.15 K (kcal/mol): -2111.708974525
Atomization enthalpy at 298.15 K (kcal/mol): -2124.749866563
Atomization free energy at 298.15 K (kcal/mol): -1944.003429221