Molecule SMILES: OCC1OC2CCC=C12
Rotational constants A, B, C (GHz): 3.83812, 1.09572, 0.96503
Dipole moment mu (Debye): 2.4514
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1257.3709
Zero-point vibrational energy (Hartree): 0.160203
Internal energy at 0 K (Hartree): -422.989858
Internal energy at 298.15 K (Hartree): -422.981743
Enthalpy at 298.15 K (Hartree): -422.980798
Free energy at 298.15 K (Hartree): -423.022881
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1838.9565400941
Atomization energy at 298.15 K (kcal/mol): -1850.751199258
Atomization enthalpy at 298.15 K (kcal/mol): -1861.419479767
Atomization free energy at 298.15 K (kcal/mol): -1710.167847952