Molecule SMILES: CC(=N)Nc1cnoc1
Rotational constants A, B, C (GHz): 4.96092, 0.96414, 0.81134
Dipole moment mu (Debye): 5.5331
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1353.6269
Zero-point vibrational energy (Hartree): 0.124918
Internal energy at 0 K (Hartree): -434.065911
Internal energy at 298.15 K (Hartree): -434.057477
Enthalpy at 298.15 K (Hartree): -434.056533
Free energy at 298.15 K (Hartree): -434.099802
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1577.543820802
Atomization energy at 298.15 K (kcal/mol): -1586.471391345
Atomization enthalpy at 298.15 K (kcal/mol): -1595.361311348
Atomization free energy at 298.15 K (kcal/mol): -1468.687952045