Molecule SMILES: CC1C(C)C1(N)C#N
Rotational constants A, B, C (GHz): 2.98516, 1.52179, 1.39224
Dipole moment mu (Debye): 3.4622
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1004.9472
Zero-point vibrational energy (Hartree): 0.153128
Internal energy at 0 K (Hartree): -343.989904
Internal energy at 298.15 K (Hartree): -343.980743
Enthalpy at 298.15 K (Hartree): -343.979798
Free energy at 298.15 K (Hartree): -344.023168
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -1718.6341993801
Atomization energy at 298.15 K (kcal/mol): -1728.8833038771
Atomization enthalpy at 298.15 K (kcal/mol): -1738.95921589
Atomization free energy at 298.15 K (kcal/mol): -1599.0196888181