Molecule SMILES: C1C(=O)N2C=CNC2=N1
Rotational constants A, B, C (GHz): 3.31166, 1.77792, 1.16518
Dipole moment mu (Debye): 4.3124
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 962.7059
Zero-point vibrational energy (Hartree): 0.103689
Internal energy at 0 K (Hartree): -432.925357
Internal energy at 298.15 K (Hartree): -432.918499
Enthalpy at 298.15 K (Hartree): -432.917555
Free energy at 298.15 K (Hartree): -432.956624
Heat capacity at 298.15 K (cal/mol K): 26.267
Atomization energy at 0 K (kcal/mol): -1489.68754073
Atomization energy at 298.15 K (kcal/mol): -1497.826959969
Atomization enthalpy at 298.15 K (kcal/mol): -1505.530887962
Atomization free energy at 298.15 K (kcal/mol): -1392.556050129