Molecule SMILES: CCN1N=C(N)OC1=N
Rotational constants A, B, C (GHz): 2.71039, 1.35596, 0.97312
Dipole moment mu (Debye): 3.0593
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1216.6393
Zero-point vibrational energy (Hartree): 0.136505
Internal energy at 0 K (Hartree): -451.343603
Internal energy at 298.15 K (Hartree): -451.334613
Enthalpy at 298.15 K (Hartree): -451.333669
Free energy at 298.15 K (Hartree): -451.378302
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1602.851258772
Atomization energy at 298.15 K (kcal/mol): -1612.317859546
Atomization enthalpy at 298.15 K (kcal/mol): -1621.800775554
Atomization free energy at 298.15 K (kcal/mol): -1487.508829482