Molecule SMILES: CC1N=C(C)N(C)C1=N
Rotational constants A, B, C (GHz): 2.28171, 1.65491, 1.02935
Dipole moment mu (Debye): 3.8429
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1204.4556
Zero-point vibrational energy (Hartree): 0.17087
Internal energy at 0 K (Hartree): -399.371847
Internal energy at 298.15 K (Hartree): -399.36221
Enthalpy at 298.15 K (Hartree): -399.361266
Free energy at 298.15 K (Hartree): -399.406294
Heat capacity at 298.15 K (cal/mol K): 34.994
Atomization energy at 0 K (kcal/mol): -1905.512027161
Atomization energy at 298.15 K (kcal/mol): -1917.239542862
Atomization enthalpy at 298.15 K (kcal/mol): -1928.501446885
Atomization free energy at 298.15 K (kcal/mol): -1770.519153536