Molecule SMILES: CCC12CC(C1)(N2)C#N
Rotational constants A, B, C (GHz): 4.73511, 0.94764, 0.91338
Dipole moment mu (Debye): 4.7524
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1332.9692
Zero-point vibrational energy (Hartree): 0.159883
Internal energy at 0 K (Hartree): -382.025152
Internal energy at 298.15 K (Hartree): -382.016595
Enthalpy at 298.15 K (Hartree): -382.015651
Free energy at 298.15 K (Hartree): -382.058448
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1836.9045856641
Atomization energy at 298.15 K (kcal/mol): -1848.4218858501
Atomization enthalpy at 298.15 K (kcal/mol): -1859.090793868
Atomization free energy at 298.15 K (kcal/mol): -1708.1830369851