Molecule SMILES: C(C(=O)C#CC#N)O
Rotational constants A, B, C (GHz): 8.10511, 0.77585, 0.71121
Dipole moment mu (Debye): 4.3077
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.1057
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1424.5879
Zero-point vibrational energy (Hartree): 0.069765
Internal energy at 0 K (Hartree): -397.378532
Internal energy at 298.15 K (Hartree): -397.370235
Enthalpy at 298.15 K (Hartree): -397.369291
Free energy at 298.15 K (Hartree): -397.412228
Heat capacity at 298.15 K (cal/mol K): 27.207
Atomization energy at 0 K (kcal/mol): -1211.6157125061
Atomization energy at 298.15 K (kcal/mol): -1216.186488062
Atomization enthalpy at 298.15 K (kcal/mol): -1222.112055549
Atomization free energy at 298.15 K (kcal/mol): -1138.8667116091