Molecule SMILES: ON=C1CC=C2COC12
Rotational constants A, B, C (GHz): 3.6198, 1.26841, 0.99324
Dipole moment mu (Debye): 1.7806
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1148.5076
Zero-point vibrational energy (Hartree): 0.124308
Internal energy at 0 K (Hartree): -437.798686
Internal energy at 298.15 K (Hartree): -437.791098
Enthalpy at 298.15 K (Hartree): -437.790154
Free energy at 298.15 K (Hartree): -437.830948
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1570.732838116
Atomization energy at 298.15 K (kcal/mol): -1580.191908782
Atomization enthalpy at 298.15 K (kcal/mol): -1589.081828785
Atomization free energy at 298.15 K (kcal/mol): -1461.214947364