Molecule SMILES: OC1COCC2OC2C1
Rotational constants A, B, C (GHz): 2.61213, 1.4514, 1.01705
Dipole moment mu (Debye): 1.8337
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1156.6198
Zero-point vibrational energy (Hartree): 0.160355
Internal energy at 0 K (Hartree): -460.134367
Internal energy at 298.15 K (Hartree): -460.12635
Enthalpy at 298.15 K (Hartree): -460.125406
Free energy at 298.15 K (Hartree): -460.166707
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1792.9613854121
Atomization energy at 298.15 K (kcal/mol): -1804.816912949
Atomization enthalpy at 298.15 K (kcal/mol): -1815.485820967
Atomization free energy at 298.15 K (kcal/mol): -1663.488080951