Molecule SMILES: CC1C2CC2C1C#N
Rotational constants A, B, C (GHz): 3.01618, 2.00854, 1.54324
Dipole moment mu (Debye): 4.2009
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 876.0263
Zero-point vibrational energy (Hartree): 0.142923
Internal energy at 0 K (Hartree): -326.71705
Internal energy at 298.15 K (Hartree): -326.709565
Enthalpy at 298.15 K (Hartree): -326.708621
Free energy at 298.15 K (Hartree): -326.748696
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1696.362649952
Atomization energy at 298.15 K (kcal/mol): -1706.7755342981
Atomization enthalpy at 298.15 K (kcal/mol): -1716.259077815
Atomization free energy at 298.15 K (kcal/mol): -1582.7264176331