Molecule SMILES: OC1C2COC1CCC2
Rotational constants A, B, C (GHz): 2.51502, 1.63318, 1.52472
Dipole moment mu (Debye): 1.438
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1008.1644
Zero-point vibrational energy (Hartree): 0.186201
Internal energy at 0 K (Hartree): -424.248134
Internal energy at 298.15 K (Hartree): -424.240547
Enthalpy at 298.15 K (Hartree): -424.239603
Free energy at 298.15 K (Hartree): -424.279654
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -2000.6844346641
Atomization energy at 298.15 K (kcal/mol): -2014.587524068
Atomization enthalpy at 298.15 K (kcal/mol): -2026.442424096
Atomization free energy at 298.15 K (kcal/mol): -1857.581634723