Molecule SMILES: CC1C2C3CC1(C#N)N23
Rotational constants A, B, C (GHz): 2.5595, 1.67097, 1.30988
Dipole moment mu (Debye): 4.7963
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1011.8311
Zero-point vibrational energy (Hartree): 0.137094
Internal energy at 0 K (Hartree): -380.829751
Internal energy at 298.15 K (Hartree): -380.82217
Enthalpy at 298.15 K (Hartree): -380.821226
Free energy at 298.15 K (Hartree): -380.861684
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1714.631319469
Atomization energy at 298.15 K (kcal/mol): -1724.9839629511
Atomization enthalpy at 298.15 K (kcal/mol): -1734.466878959
Atomization free energy at 298.15 K (kcal/mol): -1598.4254377951