Molecule SMILES: C1C2OCC12C1CCC1
Rotational constants A, B, C (GHz): 3.79571, 1.0559, 0.99019
Dipole moment mu (Debye): 1.9059
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1288.0786
Zero-point vibrational energy (Hartree): 0.18341
Internal energy at 0 K (Hartree): -387.031467
Internal energy at 298.15 K (Hartree): -387.023339
Enthalpy at 298.15 K (Hartree): -387.022394
Free energy at 298.15 K (Hartree): -387.064734
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -2001.3997949241
Atomization energy at 298.15 K (kcal/mol): -2014.964029468
Atomization enthalpy at 298.15 K (kcal/mol): -2026.818301987
Atomization free energy at 298.15 K (kcal/mol): -1859.649276878