Molecule SMILES: OC1=NNC=C1C1CO1
Rotational constants A, B, C (GHz): 3.1692, 1.28651, 0.97141
Dipole moment mu (Debye): 1.7426
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1155.0001
Zero-point vibrational energy (Hartree): 0.114014
Internal energy at 0 K (Hartree): -453.938786
Internal energy at 298.15 K (Hartree): -453.93105
Enthalpy at 298.15 K (Hartree): -453.930105
Free energy at 298.15 K (Hartree): -453.97161
Heat capacity at 298.15 K (cal/mol K): 28.723
Atomization energy at 0 K (kcal/mol): -1510.042677672
Atomization energy at 298.15 K (kcal/mol): -1518.519696753
Atomization enthalpy at 298.15 K (kcal/mol): -1526.815993242
Atomization free energy at 298.15 K (kcal/mol): -1407.254820945