Molecule SMILES: OC(C#C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.67149, 1.86669, 1.24277
Dipole moment mu (Debye): 1.63
Isotropic polarizability alpha (Bohr^3): 58.45
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): -0.1087
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 914.0806
Zero-point vibrational energy (Hartree): 0.068753
Internal energy at 0 K (Hartree): -397.366234
Internal energy at 298.15 K (Hartree): -397.358
Enthalpy at 298.15 K (Hartree): -397.357056
Free energy at 298.15 K (Hartree): -397.399469
Heat capacity at 298.15 K (cal/mol K): 28.022
Atomization energy at 0 K (kcal/mol): -1203.8986068241
Atomization energy at 298.15 K (kcal/mol): -1208.5089154471
Atomization enthalpy at 298.15 K (kcal/mol): -1214.434482934
Atomization free energy at 298.15 K (kcal/mol): -1130.860324278