Molecule SMILES: O=CC1OC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.35816, 1.28136, 0.98048
Dipole moment mu (Debye): 2.9672
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1162.0418
Zero-point vibrational energy (Hartree): 0.073492
Internal energy at 0 K (Hartree): -435.428442
Internal energy at 298.15 K (Hartree): -435.419862
Enthalpy at 298.15 K (Hartree): -435.418918
Free energy at 298.15 K (Hartree): -435.46222
Heat capacity at 298.15 K (cal/mol K): 29.927
Atomization energy at 0 K (kcal/mol): -1339.0866357481
Atomization energy at 298.15 K (kcal/mol): -1344.3690065101
Atomization enthalpy at 298.15 K (kcal/mol): -1350.886942493
Atomization free energy at 298.15 K (kcal/mol): -1257.261972184