Molecule SMILES: O=CC1(OC1C#N)C#C
Rotational constants A, B, C (GHz): 2.72728, 1.26241, 0.98924
Dipole moment mu (Debye): 3.3684
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1138.1151
Zero-point vibrational energy (Hartree): 0.073604
Internal energy at 0 K (Hartree): -435.430809
Internal energy at 298.15 K (Hartree): -435.422244
Enthalpy at 298.15 K (Hartree): -435.4213
Free energy at 298.15 K (Hartree): -435.464475
Heat capacity at 298.15 K (cal/mol K): 29.874
Atomization energy at 0 K (kcal/mol): -1340.5719495511
Atomization energy at 298.15 K (kcal/mol): -1345.863732948
Atomization enthalpy at 298.15 K (kcal/mol): -1352.381668931
Atomization free energy at 298.15 K (kcal/mol): -1258.677004979