Molecule SMILES: CCN1C=NC(C)C1=N
Rotational constants A, B, C (GHz): 2.71643, 1.30193, 1.05179
Dipole moment mu (Debye): 3.593
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1235.4122
Zero-point vibrational energy (Hartree): 0.171638
Internal energy at 0 K (Hartree): -399.362958
Internal energy at 298.15 K (Hartree): -399.353682
Enthalpy at 298.15 K (Hartree): -399.352738
Free energy at 298.15 K (Hartree): -399.397484
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -1899.93409966
Atomization energy at 298.15 K (kcal/mol): -1911.88814611
Atomization enthalpy at 298.15 K (kcal/mol): -1923.150050133
Atomization free energy at 298.15 K (kcal/mol): -1764.990799246