Molecule SMILES: C1C=CNC(=O)C=CN1
Rotational constants A, B, C (GHz): 2.51535, 1.61726, 1.08484
Dipole moment mu (Debye): 4.8998
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1094.4034
Zero-point vibrational energy (Hartree): 0.138878
Internal energy at 0 K (Hartree): -418.036699
Internal energy at 298.15 K (Hartree): -418.028696
Enthalpy at 298.15 K (Hartree): -418.027751
Free energy at 298.15 K (Hartree): -418.069294
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1707.817199238
Atomization energy at 298.15 K (kcal/mol): -1717.9044064131
Atomization enthalpy at 298.15 K (kcal/mol): -1727.386694912
Atomization free energy at 298.15 K (kcal/mol): -1591.7707048501