Molecule SMILES: Cc1cc[nH]c1CC#N
Rotational constants A, B, C (GHz): 3.02243, 1.20084, 0.88833
Dipole moment mu (Debye): 2.536
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1271.6322
Zero-point vibrational energy (Hartree): 0.136753
Internal energy at 0 K (Hartree): -380.930456
Internal energy at 298.15 K (Hartree): -380.921614
Enthalpy at 298.15 K (Hartree): -380.92067
Free energy at 298.15 K (Hartree): -380.965239
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1777.824613314
Atomization energy at 298.15 K (kcal/mol): -1787.385967947
Atomization enthalpy at 298.15 K (kcal/mol): -1796.868883955
Atomization free energy at 298.15 K (kcal/mol): -1663.4071322901