Molecule SMILES: CN(C=N)c1cocn1
Rotational constants A, B, C (GHz): 4.29115, 1.10262, 0.88211
Dipole moment mu (Debye): 1.8539
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1248.0421
Zero-point vibrational energy (Hartree): 0.125934
Internal energy at 0 K (Hartree): -434.095086
Internal energy at 298.15 K (Hartree): -434.086915
Enthalpy at 298.15 K (Hartree): -434.08597
Free energy at 298.15 K (Hartree): -434.128397
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1595.851395877
Atomization energy at 298.15 K (kcal/mol): -1604.944001287
Atomization enthalpy at 298.15 K (kcal/mol): -1613.833293781
Atomization free energy at 298.15 K (kcal/mol): -1486.6315719