Molecule SMILES: CCc1conc1C#N
Rotational constants A, B, C (GHz): 1.98318, 1.74598, 0.99158
Dipole moment mu (Debye): 4.983
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1151.5737
Zero-point vibrational energy (Hartree): 0.113064
Internal energy at 0 K (Hartree): -416.818714
Internal energy at 298.15 K (Hartree): -416.810576
Enthalpy at 298.15 K (Hartree): -416.809631
Free energy at 298.15 K (Hartree): -416.852188
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1571.372269787
Atomization energy at 298.15 K (kcal/mol): -1579.5976577591
Atomization enthalpy at 298.15 K (kcal/mol): -1587.8939542481
Atomization free energy at 298.15 K (kcal/mol): -1469.2483175821