Molecule SMILES: CN=C1C(=CC(=O)N1)N
Rotational constants A, B, C (GHz): 2.4536, 1.47502, 0.92689
Dipole moment mu (Debye): 3.583
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1206.6091
Zero-point vibrational energy (Hartree): 0.124614
Internal energy at 0 K (Hartree): -434.133825
Internal energy at 298.15 K (Hartree): -434.124765
Enthalpy at 298.15 K (Hartree): -434.123821
Free energy at 298.15 K (Hartree): -434.168321
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1620.160467028
Atomization energy at 298.15 K (kcal/mol): -1628.695216937
Atomization enthalpy at 298.15 K (kcal/mol): -1637.58513694
Atomization free energy at 298.15 K (kcal/mol): -1511.684241216