Molecule SMILES: OCC1OC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.27745, 1.21752, 1.10542
Dipole moment mu (Debye): 1.7826
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1177.2835
Zero-point vibrational energy (Hartree): 0.158811
Internal energy at 0 K (Hartree): -423.010108
Internal energy at 298.15 K (Hartree): -423.001722
Enthalpy at 298.15 K (Hartree): -423.000777
Free energy at 298.15 K (Hartree): -423.043372
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1851.6635973441
Atomization energy at 298.15 K (kcal/mol): -1863.288201569
Atomization enthalpy at 298.15 K (kcal/mol): -1873.9564820781
Atomization free energy at 298.15 K (kcal/mol): -1723.026134871