Molecule SMILES: CC1CC2COC(C2)C1
Rotational constants A, B, C (GHz): 2.76423, 1.46321, 1.30351
Dipole moment mu (Debye): 1.465
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1119.1895
Zero-point vibrational energy (Hartree): 0.209594
Internal energy at 0 K (Hartree): -388.322638
Internal energy at 298.15 K (Hartree): -388.314835
Enthalpy at 298.15 K (Hartree): -388.313891
Free energy at 298.15 K (Hartree): -388.35443
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -2183.769598049
Atomization energy at 298.15 K (kcal/mol): -2199.3148785061
Atomization enthalpy at 298.15 K (kcal/mol): -2212.355770544
Atomization free energy at 298.15 K (kcal/mol): -2027.722542456