Molecule SMILES: CC1(CC#C)OC1C#N
Rotational constants A, B, C (GHz): 5.01297, 0.87079, 0.82479
Dipole moment mu (Debye): 3.7029
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1365.7957
Zero-point vibrational energy (Hartree): 0.120919
Internal energy at 0 K (Hartree): -400.708452
Internal energy at 298.15 K (Hartree): -400.699077
Enthalpy at 298.15 K (Hartree): -400.698133
Free energy at 298.15 K (Hartree): -400.742898
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1650.7860437731
Atomization energy at 298.15 K (kcal/mol): -1659.1243833651
Atomization enthalpy at 298.15 K (kcal/mol): -1668.014303368
Atomization free energy at 298.15 K (kcal/mol): -1542.8946563491