Molecule SMILES: CN1N=C(C)C=CC1=N
Rotational constants A, B, C (GHz): 3.11733, 1.42193, 0.98847
Dipole moment mu (Debye): 2.6507
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1522
Electronic spatial extent r2 (Bohr^2): 1193.945
Zero-point vibrational energy (Hartree): 0.148706
Internal energy at 0 K (Hartree): -398.153649
Internal energy at 298.15 K (Hartree): -398.14513
Enthalpy at 298.15 K (Hartree): -398.144186
Free energy at 298.15 K (Hartree): -398.186647
Heat capacity at 298.15 K (cal/mol K): 32.025
Atomization energy at 0 K (kcal/mol): -1768.933438293
Atomization energy at 298.15 K (kcal/mol): -1779.585403568
Atomization enthalpy at 298.15 K (kcal/mol): -1789.661315581
Atomization free energy at 298.15 K (kcal/mol): -1646.402265899