Molecule SMILES: CCC1CC(N1)C#N
Rotational constants A, B, C (GHz): 6.70251, 1.00453, 0.93619
Dipole moment mu (Debye): 5.0716
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1247.3534
Zero-point vibrational energy (Hartree): 0.154438
Internal energy at 0 K (Hartree): -343.980062
Internal energy at 298.15 K (Hartree): -343.971722
Enthalpy at 298.15 K (Hartree): -343.970778
Free energy at 298.15 K (Hartree): -344.013187
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1712.458255802
Atomization energy at 298.15 K (kcal/mol): -1723.2225451881
Atomization enthalpy at 298.15 K (kcal/mol): -1733.29908471
Atomization free energy at 298.15 K (kcal/mol): -1592.7565214891