Molecule SMILES: CC1=C(N=CN1)C1CN1
Rotational constants A, B, C (GHz): 3.00872, 1.3187, 0.98725
Dipole moment mu (Debye): 4.7829
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1205.8766
Zero-point vibrational energy (Hartree): 0.150131
Internal energy at 0 K (Hartree): -398.150141
Internal energy at 298.15 K (Hartree): -398.141817
Enthalpy at 298.15 K (Hartree): -398.140873
Free energy at 298.15 K (Hartree): -398.183638
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1766.732136721
Atomization energy at 298.15 K (kcal/mol): -1777.506466251
Atomization enthalpy at 298.15 K (kcal/mol): -1787.582378264
Atomization free energy at 298.15 K (kcal/mol): -1644.514091318