Molecule SMILES: OC1(C=O)C=CNC1=N
Rotational constants A, B, C (GHz): 2.59139, 1.57063, 1.27886
Dipole moment mu (Debye): 4.9942
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1002.7107
Zero-point vibrational energy (Hartree): 0.11188
Internal energy at 0 K (Hartree): -453.959039
Internal energy at 298.15 K (Hartree): -453.950818
Enthalpy at 298.15 K (Hartree): -453.949874
Free energy at 298.15 K (Hartree): -453.991915
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1522.7516174491
Atomization energy at 298.15 K (kcal/mol): -1530.924294665
Atomization enthalpy at 298.15 K (kcal/mol): -1539.221218663
Atomization free energy at 298.15 K (kcal/mol): -1419.99639119