Molecule SMILES: CC(=N)Nc1ncno1
Rotational constants A, B, C (GHz): 5.03382, 1.02998, 0.85962
Dipole moment mu (Debye): 4.8846
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1285.4212
Zero-point vibrational energy (Hartree): 0.113614
Internal energy at 0 K (Hartree): -450.135998
Internal energy at 298.15 K (Hartree): -450.127819
Enthalpy at 298.15 K (Hartree): -450.126875
Free energy at 298.15 K (Hartree): -450.169917
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1472.919872741
Atomization energy at 298.15 K (kcal/mol): -1481.118277826
Atomization enthalpy at 298.15 K (kcal/mol): -1489.415201824
Atomization free energy at 298.15 K (kcal/mol): -1370.458948203