Molecule SMILES: O=C(C#C)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.22447, 1.71498, 1.03567
Dipole moment mu (Debye): 2.2225
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2954
LUMO energy (Hartree): -0.0968
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1065.7395
Zero-point vibrational energy (Hartree): 0.074299
Internal energy at 0 K (Hartree): -435.434433
Internal energy at 298.15 K (Hartree): -435.425983
Enthalpy at 298.15 K (Hartree): -435.425039
Free energy at 298.15 K (Hartree): -435.468373
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1342.8460421671
Atomization energy at 298.15 K (kcal/mol): -1348.209989099
Atomization enthalpy at 298.15 K (kcal/mol): -1354.7279250821
Atomization free energy at 298.15 K (kcal/mol): -1261.123035061