Molecule SMILES: Cc1c[nH]cc1CC#N
Rotational constants A, B, C (GHz): 2.88974, 1.2264, 0.96584
Dipole moment mu (Debye): 5.2291
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1218.4691
Zero-point vibrational energy (Hartree): 0.137047
Internal energy at 0 K (Hartree): -380.930426
Internal energy at 298.15 K (Hartree): -380.921708
Enthalpy at 298.15 K (Hartree): -380.920764
Free energy at 298.15 K (Hartree): -380.964449
Heat capacity at 298.15 K (cal/mol K): 31.809
Atomization energy at 0 K (kcal/mol): -1777.805788044
Atomization energy at 298.15 K (kcal/mol): -1787.4449537931
Atomization enthalpy at 298.15 K (kcal/mol): -1796.927869801
Atomization free energy at 298.15 K (kcal/mol): -1662.91140018