Molecule SMILES: CC1OC1C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.33948, 1.45228, 1.13862
Dipole moment mu (Debye): 1.6403
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1141.9355
Zero-point vibrational energy (Hartree): 0.145749
Internal energy at 0 K (Hartree): -401.865828
Internal energy at 298.15 K (Hartree): -401.856782
Enthalpy at 298.15 K (Hartree): -401.855838
Free energy at 298.15 K (Hartree): -401.899553
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1749.1982802431
Atomization energy at 298.15 K (kcal/mol): -1759.520175784
Atomization enthalpy at 298.15 K (kcal/mol): -1769.596087797
Atomization free energy at 298.15 K (kcal/mol): -1627.4834970581