Molecule SMILES: CCC1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.31422, 1.82554, 1.29846
Dipole moment mu (Debye): 4.0922
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1042.3511
Zero-point vibrational energy (Hartree): 0.164941
Internal energy at 0 K (Hartree): -327.942772
Internal energy at 298.15 K (Hartree): -327.933773
Enthalpy at 298.15 K (Hartree): -327.932829
Free energy at 298.15 K (Hartree): -327.976421
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -1837.662616536
Atomization energy at 298.15 K (kcal/mol): -1848.902557744
Atomization enthalpy at 298.15 K (kcal/mol): -1859.572093271
Atomization free energy at 298.15 K (kcal/mol): -1711.9123229721