Molecule SMILES: C1OC2C1C1CCC2C1
Rotational constants A, B, C (GHz): 2.76119, 1.77972, 1.72591
Dipole moment mu (Debye): 1.7335
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 935.6292
Zero-point vibrational energy (Hartree): 0.187654
Internal energy at 0 K (Hartree): -387.090037
Internal energy at 298.15 K (Hartree): -387.083469
Enthalpy at 298.15 K (Hartree): -387.082525
Free energy at 298.15 K (Hartree): -387.120749
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -2038.152997054
Atomization energy at 298.15 K (kcal/mol): -2052.696145638
Atomization enthalpy at 298.15 K (kcal/mol): -2064.551045666
Atomization free energy at 298.15 K (kcal/mol): -1894.799193513