Molecule SMILES: CC1=NC=C(O)C(=N)N1
Rotational constants A, B, C (GHz): 3.20368, 1.39166, 0.97611
Dipole moment mu (Debye): 1.6015
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1159.9696
Zero-point vibrational energy (Hartree): 0.126108
Internal energy at 0 K (Hartree): -434.120982
Internal energy at 298.15 K (Hartree): -434.112852
Enthalpy at 298.15 K (Hartree): -434.111908
Free energy at 298.15 K (Hartree): -434.153592
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1612.1013689411
Atomization energy at 298.15 K (kcal/mol): -1621.21970222
Atomization enthalpy at 298.15 K (kcal/mol): -1630.109622223
Atomization free energy at 298.15 K (kcal/mol): -1502.441661155