Molecule SMILES: CC1CC(CC#N)C1
Rotational constants A, B, C (GHz): 5.76221, 0.97692, 0.90081
Dipole moment mu (Debye): 4.1291
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.3002
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1298.9231
Zero-point vibrational energy (Hartree): 0.1657
Internal energy at 0 K (Hartree): -327.943004
Internal energy at 298.15 K (Hartree): -327.934581
Enthalpy at 298.15 K (Hartree): -327.933637
Free energy at 298.15 K (Hartree): -327.976341
Heat capacity at 298.15 K (cal/mol K): 30.926
Atomization energy at 0 K (kcal/mol): -1837.808198624
Atomization energy at 298.15 K (kcal/mol): -1849.409585016
Atomization enthalpy at 298.15 K (kcal/mol): -1860.079120543
Atomization free energy at 298.15 K (kcal/mol): -1711.862122252