Molecule SMILES: CC1=NNC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.33118, 1.82516, 1.03084
Dipole moment mu (Debye): 4.0659
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1086.3536
Zero-point vibrational energy (Hartree): 0.112802
Internal energy at 0 K (Hartree): -450.15641
Internal energy at 298.15 K (Hartree): -450.148014
Enthalpy at 298.15 K (Hartree): -450.14707
Free energy at 298.15 K (Hartree): -450.18951
Heat capacity at 298.15 K (cal/mol K): 30.271
Atomization energy at 0 K (kcal/mol): -1485.728586449
Atomization energy at 298.15 K (kcal/mol): -1493.790822081
Atomization enthalpy at 298.15 K (kcal/mol): -1502.087746079
Atomization free energy at 298.15 K (kcal/mol): -1382.75373204