Molecule SMILES: CC1C(N)C2(CN12)C#N
Rotational constants A, B, C (GHz): 3.01977, 1.28781, 1.07471
Dipole moment mu (Debye): 5.7764
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1158.6253
Zero-point vibrational energy (Hartree): 0.148143
Internal energy at 0 K (Hartree): -398.091049
Internal energy at 298.15 K (Hartree): -398.082224
Enthalpy at 298.15 K (Hartree): -398.08128
Free energy at 298.15 K (Hartree): -398.12425
Heat capacity at 298.15 K (cal/mol K): 33.191
Atomization energy at 0 K (kcal/mol): -1729.651374893
Atomization energy at 298.15 K (kcal/mol): -1740.1113224141
Atomization enthalpy at 298.15 K (kcal/mol): -1750.187234427
Atomization free energy at 298.15 K (kcal/mol): -1607.2475868261