Molecule SMILES: CC1OCC2(CC2)CO1
Rotational constants A, B, C (GHz): 3.66249, 1.18776, 1.04335
Dipole moment mu (Debye): 1.5225
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.343
Electronic spatial extent r2 (Bohr^2): 1231.8568
Zero-point vibrational energy (Hartree): 0.183264
Internal energy at 0 K (Hartree): -424.223739
Internal energy at 298.15 K (Hartree): -424.215338
Enthalpy at 298.15 K (Hartree): -424.214394
Free energy at 298.15 K (Hartree): -424.256412
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1985.3763526091
Atomization energy at 298.15 K (kcal/mol): -1998.768649687
Atomization enthalpy at 298.15 K (kcal/mol): -2010.623549715
Atomization free energy at 298.15 K (kcal/mol): -1842.997070545