Molecule SMILES: CC(C#C)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.21753, 1.141, 1.05295
Dipole moment mu (Debye): 2.93
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1191.5633
Zero-point vibrational energy (Hartree): 0.123358
Internal energy at 0 K (Hartree): -400.711198
Internal energy at 298.15 K (Hartree): -400.702749
Enthalpy at 298.15 K (Hartree): -400.701805
Free energy at 298.15 K (Hartree): -400.745043
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1652.5091834871
Atomization energy at 298.15 K (kcal/mol): -1661.4285964131
Atomization enthalpy at 298.15 K (kcal/mol): -1670.318516416
Atomization free energy at 298.15 K (kcal/mol): -1544.2406631541