Molecule SMILES: N=C1NN=CN=C1C=O
Rotational constants A, B, C (GHz): 2.85752, 1.56686, 1.01197
Dipole moment mu (Debye): 4.3787
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.1133
HOMO-LUMO gap (Hartree): 0.1303
Electronic spatial extent r2 (Bohr^2): 1064.3149
Zero-point vibrational energy (Hartree): 0.090465
Internal energy at 0 K (Hartree): -448.924818
Internal energy at 298.15 K (Hartree): -448.917373
Enthalpy at 298.15 K (Hartree): -448.916429
Free energy at 298.15 K (Hartree): -448.957613
Heat capacity at 298.15 K (cal/mol K): 26.68
Atomization energy at 0 K (kcal/mol): -1340.745142035
Atomization energy at 298.15 K (kcal/mol): -1347.627033238
Atomization enthalpy at 298.15 K (kcal/mol): -1354.737965226
Atomization free energy at 298.15 K (kcal/mol): -1250.949859153