Molecule SMILES: CC1OCC2OCC=C12
Rotational constants A, B, C (GHz): 2.99647, 1.52728, 1.10998
Dipole moment mu (Debye): 1.9023
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1109.003
Zero-point vibrational energy (Hartree): 0.160441
Internal energy at 0 K (Hartree): -423.025185
Internal energy at 298.15 K (Hartree): -423.017276
Enthalpy at 298.15 K (Hartree): -423.016332
Free energy at 298.15 K (Hartree): -423.057792
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1861.1245505371
Atomization energy at 298.15 K (kcal/mol): -1873.0484765551
Atomization enthalpy at 298.15 K (kcal/mol): -1883.717384573
Atomization free energy at 298.15 K (kcal/mol): -1732.074814651