Molecule SMILES: CC1CC1(C)C(N)C#N
Rotational constants A, B, C (GHz): 2.30235, 1.22085, 1.01777
Dipole moment mu (Debye): 4.4818
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1293.3298
Zero-point vibrational energy (Hartree): 0.181442
Internal energy at 0 K (Hartree): -383.270678
Internal energy at 298.15 K (Hartree): -383.260344
Enthalpy at 298.15 K (Hartree): -383.259399
Free energy at 298.15 K (Hartree): -383.305675
Heat capacity at 298.15 K (cal/mol K): 38.104
Atomization energy at 0 K (kcal/mol): -1990.631740484
Atomization energy at 298.15 K (kcal/mol): -2002.8110626651
Atomization enthalpy at 298.15 K (kcal/mol): -2014.665335184
Atomization free energy at 298.15 K (kcal/mol): -1849.6066228421