Molecule SMILES: C1C2OC3=NON=C3C12
Rotational constants A, B, C (GHz): 4.18251, 1.65818, 1.29542
Dipole moment mu (Debye): 5.1616
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 897.1687
Zero-point vibrational energy (Hartree): 0.091098
Internal energy at 0 K (Hartree): -452.671718
Internal energy at 298.15 K (Hartree): -452.665878
Enthalpy at 298.15 K (Hartree): -452.664934
Free energy at 298.15 K (Hartree): -452.701876
Heat capacity at 298.15 K (cal/mol K): 23.551
Atomization energy at 0 K (kcal/mol): -1342.797723974
Atomization energy at 298.15 K (kcal/mol): -1350.687394631
Atomization enthalpy at 298.15 K (kcal/mol): -1357.798326619
Atomization free energy at 298.15 K (kcal/mol): -1251.707890025