Molecule SMILES: C1CN=C(C(=O)N1)N
Rotational constants A, B, C (GHz): 3.19516, 2.27184, 1.38888
Dipole moment mu (Debye): 1.9648
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 855.3716
Zero-point vibrational energy (Hartree): 0.122164
Internal energy at 0 K (Hartree): -396.034244
Internal energy at 298.15 K (Hartree): -396.027188
Enthalpy at 298.15 K (Hartree): -396.026244
Free energy at 298.15 K (Hartree): -396.065258
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1461.520544247
Atomization energy at 298.15 K (kcal/mol): -1470.423641939
Atomization enthalpy at 298.15 K (kcal/mol): -1478.721193446
Atomization free energy at 298.15 K (kcal/mol): -1359.986450502