Molecule SMILES: CC(=O)N1C=NNC1=N
Rotational constants A, B, C (GHz): 2.8435, 1.5931, 1.02769
Dipole moment mu (Debye): 3.5741
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1089.1191
Zero-point vibrational energy (Hartree): 0.112592
Internal energy at 0 K (Hartree): -450.154908
Internal energy at 298.15 K (Hartree): -450.146367
Enthalpy at 298.15 K (Hartree): -450.145422
Free energy at 298.15 K (Hartree): -450.18899
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1484.786067931
Atomization energy at 298.15 K (kcal/mol): -1492.757314758
Atomization enthalpy at 298.15 K (kcal/mol): -1501.053611247
Atomization free energy at 298.15 K (kcal/mol): -1382.42742736