Molecule SMILES: CC1=CN=C(N1)C1CN1
Rotational constants A, B, C (GHz): 5.45246, 0.95329, 0.86566
Dipole moment mu (Debye): 3.8482
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1360.3308
Zero-point vibrational energy (Hartree): 0.150131
Internal energy at 0 K (Hartree): -398.151598
Internal energy at 298.15 K (Hartree): -398.143274
Enthalpy at 298.15 K (Hartree): -398.14233
Free energy at 298.15 K (Hartree): -398.185074
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1767.646417334
Atomization energy at 298.15 K (kcal/mol): -1778.4207468641
Atomization enthalpy at 298.15 K (kcal/mol): -1788.496658877
Atomization free energy at 298.15 K (kcal/mol): -1645.415194242