Molecule SMILES: N=C1NN=CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.46685, 1.35235, 0.97286
Dipole moment mu (Debye): 2.4973
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1116.1127
Zero-point vibrational energy (Hartree): 0.103306
Internal energy at 0 K (Hartree): -432.867282
Internal energy at 298.15 K (Hartree): -432.860002
Enthalpy at 298.15 K (Hartree): -432.859058
Free energy at 298.15 K (Hartree): -432.899565
Heat capacity at 298.15 K (cal/mol K): 27.295
Atomization energy at 0 K (kcal/mol): -1453.244955555
Atomization energy at 298.15 K (kcal/mol): -1461.119565996
Atomization enthalpy at 298.15 K (kcal/mol): -1468.823493989
Atomization free energy at 298.15 K (kcal/mol): -1356.751014098