Molecule SMILES: COc1cc(on1)C#N
Rotational constants A, B, C (GHz): 7.31274, 0.88786, 0.79572
Dipole moment mu (Debye): 4.3642
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1334.8126
Zero-point vibrational energy (Hartree): 0.089333
Internal energy at 0 K (Hartree): -452.739343
Internal energy at 298.15 K (Hartree): -452.731557
Enthalpy at 298.15 K (Hartree): -452.730613
Free energy at 298.15 K (Hartree): -452.772079
Heat capacity at 298.15 K (cal/mol K): 27.432
Atomization energy at 0 K (kcal/mol): -1385.2330200991
Atomization energy at 298.15 K (kcal/mol): -1391.901558242
Atomization enthalpy at 298.15 K (kcal/mol): -1399.01249023
Atomization free energy at 298.15 K (kcal/mol): -1295.760904352