Molecule SMILES: CCC1C(C)C1(N)C#N
Rotational constants A, B, C (GHz): 1.87384, 1.32084, 0.99815
Dipole moment mu (Debye): 5.6161
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1327.9581
Zero-point vibrational energy (Hartree): 0.181145
Internal energy at 0 K (Hartree): -383.272061
Internal energy at 298.15 K (Hartree): -383.261396
Enthalpy at 298.15 K (Hartree): -383.260451
Free energy at 298.15 K (Hartree): -383.307747
Heat capacity at 298.15 K (cal/mol K): 38.529
Atomization energy at 0 K (kcal/mol): -1991.4995854311
Atomization energy at 298.15 K (kcal/mol): -2003.4712021331
Atomization enthalpy at 298.15 K (kcal/mol): -2015.325474652
Atomization free energy at 298.15 K (kcal/mol): -1850.9068214901