Molecule SMILES: CN=c1cnocc1N
Rotational constants A, B, C (GHz): 2.56834, 1.56906, 0.98086
Dipole moment mu (Debye): 1.9577
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 1153.1344
Zero-point vibrational energy (Hartree): 0.124617
Internal energy at 0 K (Hartree): -434.036033
Internal energy at 298.15 K (Hartree): -434.027732
Enthalpy at 298.15 K (Hartree): -434.026788
Free energy at 298.15 K (Hartree): -434.068948
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1558.7951069
Atomization energy at 298.15 K (kcal/mol): -1567.80613614
Atomization enthalpy at 298.15 K (kcal/mol): -1576.696056143
Atomization free energy at 298.15 K (kcal/mol): -1449.326789359