Molecule SMILES: CC1CN1C1=CNC=N1
Rotational constants A, B, C (GHz): 3.65625, 1.16926, 1.14527
Dipole moment mu (Debye): 3.0048
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1151.2598
Zero-point vibrational energy (Hartree): 0.149436
Internal energy at 0 K (Hartree): -398.138765
Internal energy at 298.15 K (Hartree): -398.130677
Enthalpy at 298.15 K (Hartree): -398.129733
Free energy at 298.15 K (Hartree): -398.17221
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1759.593594337
Atomization energy at 298.15 K (kcal/mol): -1770.516015991
Atomization enthalpy at 298.15 K (kcal/mol): -1780.591928004
Atomization free energy at 298.15 K (kcal/mol): -1637.342918466