Molecule SMILES: N=CN1C(=N)C=CC1=O
Rotational constants A, B, C (GHz): 2.42861, 1.8843, 1.06106
Dipole moment mu (Debye): 4.5446
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1043.559
Zero-point vibrational energy (Hartree): 0.102566
Internal energy at 0 K (Hartree): -432.914818
Internal energy at 298.15 K (Hartree): -432.907248
Enthalpy at 298.15 K (Hartree): -432.906304
Free energy at 298.15 K (Hartree): -432.947256
Heat capacity at 298.15 K (cal/mol K): 27.732
Atomization energy at 0 K (kcal/mol): -1483.074223379
Atomization energy at 298.15 K (kcal/mol): -1490.76685621
Atomization enthalpy at 298.15 K (kcal/mol): -1498.470784203
Atomization free energy at 298.15 K (kcal/mol): -1386.677545817