Molecule SMILES: C1C2CC1C1=C2NC=N1
Rotational constants A, B, C (GHz): 4.06683, 1.58968, 1.38289
Dipole moment mu (Debye): 3.5381
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 944.4657
Zero-point vibrational energy (Hartree): 0.140758
Internal energy at 0 K (Hartree): -380.854707
Internal energy at 298.15 K (Hartree): -380.848393
Enthalpy at 298.15 K (Hartree): -380.847448
Free energy at 298.15 K (Hartree): -380.88586
Heat capacity at 298.15 K (cal/mol K): 25.977
Atomization energy at 0 K (kcal/mol): -1730.2914340731
Atomization energy at 298.15 K (kcal/mol): -1741.4391314581
Atomization enthalpy at 298.15 K (kcal/mol): -1750.921419957
Atomization free energy at 298.15 K (kcal/mol): -1613.5960953791