Molecule SMILES: N=C1NN=CC(=O)N1
Rotational constants A, B, C (GHz): 3.89942, 2.05561, 1.34603
Dipole moment mu (Debye): 3.1488
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 822.2064
Zero-point vibrational energy (Hartree): 0.086764
Internal energy at 0 K (Hartree): -410.874458
Internal energy at 298.15 K (Hartree): -410.868096
Enthalpy at 298.15 K (Hartree): -410.867152
Free energy at 298.15 K (Hartree): -410.905101
Heat capacity at 298.15 K (cal/mol K): 23.876
Atomization energy at 0 K (kcal/mol): -1212.991839743
Atomization energy at 298.15 K (kcal/mol): -1219.66414294
Atomization enthalpy at 298.15 K (kcal/mol): -1226.182706432
Atomization free energy at 298.15 K (kcal/mol): -1130.973275898