Molecule SMILES: C1OC2C1C1OCC=C21
Rotational constants A, B, C (GHz): 3.49209, 1.58537, 1.41367
Dipole moment mu (Debye): 0.7094
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 947.7495
Zero-point vibrational energy (Hartree): 0.137675
Internal energy at 0 K (Hartree): -421.757161
Internal energy at 298.15 K (Hartree): -421.75043
Enthalpy at 298.15 K (Hartree): -421.749486
Free energy at 298.15 K (Hartree): -421.788362
Heat capacity at 298.15 K (cal/mol K): 26.594
Atomization energy at 0 K (kcal/mol): -1693.2796982351
Atomization energy at 298.15 K (kcal/mol): -1704.165724367
Atomization enthalpy at 298.15 K (kcal/mol): -1713.648640375
Atomization free energy at 298.15 K (kcal/mol): -1576.7186464671