Molecule SMILES: CC1OC1(CC#N)C#C
Rotational constants A, B, C (GHz): 2.19384, 1.3394, 0.95772
Dipole moment mu (Debye): 5.1638
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1241.1296
Zero-point vibrational energy (Hartree): 0.120894
Internal energy at 0 K (Hartree): -400.707772
Internal energy at 298.15 K (Hartree): -400.698308
Enthalpy at 298.15 K (Hartree): -400.697364
Free energy at 298.15 K (Hartree): -400.742514
Heat capacity at 298.15 K (cal/mol K): 33.788
Atomization energy at 0 K (kcal/mol): -1650.359337653
Atomization energy at 298.15 K (kcal/mol): -1658.641828944
Atomization enthalpy at 298.15 K (kcal/mol): -1667.531748947
Atomization free energy at 298.15 K (kcal/mol): -1542.6536928931