Molecule SMILES: N=C1NN=CN=CC1=O
Rotational constants A, B, C (GHz): 2.64945, 1.82613, 1.11965
Dipole moment mu (Debye): 2.9026
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.1075
HOMO-LUMO gap (Hartree): 0.1412
Electronic spatial extent r2 (Bohr^2): 992.1461
Zero-point vibrational energy (Hartree): 0.090632
Internal energy at 0 K (Hartree): -448.902534
Internal energy at 298.15 K (Hartree): -448.895225
Enthalpy at 298.15 K (Hartree): -448.894281
Free energy at 298.15 K (Hartree): -448.935246
Heat capacity at 298.15 K (cal/mol K): 26.61
Atomization energy at 0 K (kcal/mol): -1326.761731479
Atomization energy at 298.15 K (kcal/mol): -1333.728963906
Atomization enthalpy at 298.15 K (kcal/mol): -1340.839895894
Atomization free energy at 298.15 K (kcal/mol): -1236.91436535