Molecule SMILES: C1OCC1C1OCC=C1
Rotational constants A, B, C (GHz): 3.65909, 1.14843, 1.1013
Dipole moment mu (Debye): 3.0601
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1173.7305
Zero-point vibrational energy (Hartree): 0.160193
Internal energy at 0 K (Hartree): -422.999571
Internal energy at 298.15 K (Hartree): -422.991516
Enthalpy at 298.15 K (Hartree): -422.990572
Free energy at 298.15 K (Hartree): -423.033176
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1845.0515350111
Atomization energy at 298.15 K (kcal/mol): -1856.883844715
Atomization enthalpy at 298.15 K (kcal/mol): -1867.552752733
Atomization free energy at 298.15 K (kcal/mol): -1716.6280531071