Molecule SMILES: CC1CC2C1C2(C)C#N
Rotational constants A, B, C (GHz): 3.44113, 1.08214, 0.99823
Dipole moment mu (Debye): 4.4534
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1279.5088
Zero-point vibrational energy (Hartree): 0.170793
Internal energy at 0 K (Hartree): -366.007424
Internal energy at 298.15 K (Hartree): -365.998499
Enthalpy at 298.15 K (Hartree): -365.997555
Free energy at 298.15 K (Hartree): -366.040617
Heat capacity at 298.15 K (cal/mol K): 34.149
Atomization energy at 0 K (kcal/mol): -1974.3842774561
Atomization energy at 298.15 K (kcal/mol): -1986.5598345831
Atomization enthalpy at 298.15 K (kcal/mol): -1997.821738606
Atomization free energy at 298.15 K (kcal/mol): -1839.2207213831