Molecule SMILES: N=C1NC(=CC1=O)C#N
Rotational constants A, B, C (GHz): 4.00525, 1.15249, 0.89497
Dipole moment mu (Debye): 0.7318
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.1221
HOMO-LUMO gap (Hartree): 0.1384
Electronic spatial extent r2 (Bohr^2): 1165.15
Zero-point vibrational energy (Hartree): 0.078516
Internal energy at 0 K (Hartree): -431.713547
Internal energy at 298.15 K (Hartree): -431.705969
Enthalpy at 298.15 K (Hartree): -431.705025
Free energy at 298.15 K (Hartree): -431.746023
Heat capacity at 298.15 K (cal/mol K): 27.272
Atomization energy at 0 K (kcal/mol): -1357.117479354
Atomization energy at 298.15 K (kcal/mol): -1363.027986625
Atomization enthalpy at 298.15 K (kcal/mol): -1369.545922608
Atomization free energy at 298.15 K (kcal/mol): -1274.115608906