Molecule SMILES: CN=C1C=C(C(=O)N1)N
Rotational constants A, B, C (GHz): 3.7639, 1.13415, 0.87679
Dipole moment mu (Debye): 1.1534
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1275.4457
Zero-point vibrational energy (Hartree): 0.124884
Internal energy at 0 K (Hartree): -434.13001
Internal energy at 298.15 K (Hartree): -434.12119
Enthalpy at 298.15 K (Hartree): -434.120245
Free energy at 298.15 K (Hartree): -434.163877
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1617.766520193
Atomization energy at 298.15 K (kcal/mol): -1626.451872262
Atomization enthalpy at 298.15 K (kcal/mol): -1635.341164756
Atomization free energy at 298.15 K (kcal/mol): -1508.89559122