Molecule SMILES: CC1OC2=NCCC2=C1
Rotational constants A, B, C (GHz): 4.07153, 1.29549, 1.06055
Dipole moment mu (Debye): 3.7837
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1154.8431
Zero-point vibrational energy (Hartree): 0.149812
Internal energy at 0 K (Hartree): -401.983098
Internal energy at 298.15 K (Hartree): -401.975523
Enthalpy at 298.15 K (Hartree): -401.974579
Free energy at 298.15 K (Hartree): -402.015198
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1822.786260673
Atomization energy at 298.15 K (kcal/mol): -1834.031221953
Atomization enthalpy at 298.15 K (kcal/mol): -1844.107133966
Atomization free energy at 298.15 K (kcal/mol): -1700.051775363