Molecule SMILES: NC1=C(N=CO1)C1CN1
Rotational constants A, B, C (GHz): 3.2134, 1.29819, 0.99191
Dipole moment mu (Debye): 3.2595
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1161.658
Zero-point vibrational energy (Hartree): 0.126496
Internal energy at 0 K (Hartree): -434.065542
Internal energy at 298.15 K (Hartree): -434.05753
Enthalpy at 298.15 K (Hartree): -434.056586
Free energy at 298.15 K (Hartree): -434.098757
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1577.312269981
Atomization energy at 298.15 K (kcal/mol): -1586.504649322
Atomization enthalpy at 298.15 K (kcal/mol): -1595.394569325
Atomization free energy at 298.15 K (kcal/mol): -1468.03220514