Molecule SMILES: CC1OC2COCC2=C1
Rotational constants A, B, C (GHz): 3.78635, 1.24591, 1.06136
Dipole moment mu (Debye): 1.8597
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1170.4576
Zero-point vibrational energy (Hartree): 0.160374
Internal energy at 0 K (Hartree): -423.025604
Internal energy at 298.15 K (Hartree): -423.017708
Enthalpy at 298.15 K (Hartree): -423.016764
Free energy at 298.15 K (Hartree): -423.058187
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1861.387476808
Atomization energy at 298.15 K (kcal/mol): -1873.3195604431
Atomization enthalpy at 298.15 K (kcal/mol): -1883.9884684611
Atomization free energy at 298.15 K (kcal/mol): -1732.322680706