Molecule SMILES: CC1N2CC=CC12C#N
Rotational constants A, B, C (GHz): 2.68656, 1.5055, 1.24706
Dipole moment mu (Debye): 5.1846
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1056.0476
Zero-point vibrational energy (Hartree): 0.136672
Internal energy at 0 K (Hartree): -380.86505
Internal energy at 298.15 K (Hartree): -380.857174
Enthalpy at 298.15 K (Hartree): -380.85623
Free energy at 298.15 K (Hartree): -380.897176
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1736.78175966
Atomization energy at 298.15 K (kcal/mol): -1746.949287987
Atomization enthalpy at 298.15 K (kcal/mol): -1756.432203995
Atomization free energy at 298.15 K (kcal/mol): -1620.696987223