Molecule SMILES: CN=C1C=CC(=O)N1C
Rotational constants A, B, C (GHz): 3.2502, 1.31658, 0.94805
Dipole moment mu (Debye): 3.1412
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1210.5299
Zero-point vibrational energy (Hartree): 0.13613
Internal energy at 0 K (Hartree): -418.0633
Internal energy at 298.15 K (Hartree): -418.054445
Enthalpy at 298.15 K (Hartree): -418.053501
Free energy at 298.15 K (Hartree): -418.097084
Heat capacity at 298.15 K (cal/mol K): 31.56
Atomization energy at 0 K (kcal/mol): -1724.5095661471
Atomization energy at 298.15 K (kcal/mol): -1734.062135654
Atomization enthalpy at 298.15 K (kcal/mol): -1743.545051662
Atomization free energy at 298.15 K (kcal/mol): -1609.20917996