Molecule SMILES: CCC12CC1CC2C#N
Rotational constants A, B, C (GHz): 1.97506, 1.61543, 1.08939
Dipole moment mu (Debye): 4.2395
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1192.8323
Zero-point vibrational energy (Hartree): 0.171155
Internal energy at 0 K (Hartree): -366.00976
Internal energy at 298.15 K (Hartree): -366.000824
Enthalpy at 298.15 K (Hartree): -365.99988
Free energy at 298.15 K (Hartree): -366.043659
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1975.8501384801
Atomization energy at 298.15 K (kcal/mol): -1988.0187930081
Atomization enthalpy at 298.15 K (kcal/mol): -1999.280697031
Atomization free energy at 298.15 K (kcal/mol): -1841.1296037611