Molecule SMILES: CC1CN1C1=NC=CN1
Rotational constants A, B, C (GHz): 3.65129, 1.1841, 1.16863
Dipole moment mu (Debye): 2.5407
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1141.6184
Zero-point vibrational energy (Hartree): 0.149606
Internal energy at 0 K (Hartree): -398.143761
Internal energy at 298.15 K (Hartree): -398.135717
Enthalpy at 298.15 K (Hartree): -398.134773
Free energy at 298.15 K (Hartree): -398.176857
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1762.728629301
Atomization energy at 298.15 K (kcal/mol): -1773.678661351
Atomization enthalpy at 298.15 K (kcal/mol): -1783.754573364
Atomization free energy at 298.15 K (kcal/mol): -1640.258952789