Molecule SMILES: CC1NC1C(=O)C(N)=N
Rotational constants A, B, C (GHz): 3.15452, 1.05797, 0.93004
Dipole moment mu (Debye): 2.0141
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1315.5643
Zero-point vibrational energy (Hartree): 0.14744
Internal energy at 0 K (Hartree): -435.266472
Internal energy at 298.15 K (Hartree): -435.257114
Enthalpy at 298.15 K (Hartree): -435.25617
Free energy at 298.15 K (Hartree): -435.301026
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -1703.0550334371
Atomization energy at 298.15 K (kcal/mol): -1713.179891152
Atomization enthalpy at 298.15 K (kcal/mol): -1723.255803165
Atomization free energy at 298.15 K (kcal/mol): -1581.244241375