Molecule SMILES: CCc1cc(no1)C#N
Rotational constants A, B, C (GHz): 5.84574, 0.86411, 0.79707
Dipole moment mu (Debye): 5.7269
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1403.1181
Zero-point vibrational energy (Hartree): 0.112889
Internal energy at 0 K (Hartree): -416.823949
Internal energy at 298.15 K (Hartree): -416.815745
Enthalpy at 298.15 K (Hartree): -416.814801
Free energy at 298.15 K (Hartree): -416.857631
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1574.6572794021
Atomization energy at 298.15 K (kcal/mol): -1582.8412517801
Atomization enthalpy at 298.15 K (kcal/mol): -1591.138175778
Atomization free energy at 298.15 K (kcal/mol): -1472.6638490691