Molecule SMILES: NC1=C(NN=C1)C1CO1
Rotational constants A, B, C (GHz): 3.00568, 1.34327, 0.9875
Dipole moment mu (Debye): 3.1971
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1160.1066
Zero-point vibrational energy (Hartree): 0.126322
Internal energy at 0 K (Hartree): -434.052118
Internal energy at 298.15 K (Hartree): -434.043976
Enthalpy at 298.15 K (Hartree): -434.043032
Free energy at 298.15 K (Hartree): -434.085376
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -1568.888589165
Atomization energy at 298.15 K (kcal/mol): -1577.999392336
Atomization enthalpy at 298.15 K (kcal/mol): -1586.889312339
Atomization free energy at 298.15 K (kcal/mol): -1459.635507211