Molecule SMILES: CCCN1C=COC1=N
Rotational constants A, B, C (GHz): 3.41638, 1.04177, 0.85457
Dipole moment mu (Debye): 3.0103
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1382.5298
Zero-point vibrational energy (Hartree): 0.159627
Internal energy at 0 K (Hartree): -419.234948
Internal energy at 298.15 K (Hartree): -419.225915
Enthalpy at 298.15 K (Hartree): -419.224971
Free energy at 298.15 K (Hartree): -419.269836
Heat capacity at 298.15 K (cal/mol K): 33.024
Atomization energy at 0 K (kcal/mol): -1831.877611065
Atomization energy at 298.15 K (kcal/mol): -1843.095589458
Atomization enthalpy at 298.15 K (kcal/mol): -1853.764497476
Atomization free energy at 298.15 K (kcal/mol): -1703.899033042