Molecule SMILES: C(C#CC#N)C(=O)CO
Rotational constants A, B, C (GHz): 7.12918, 0.55702, 0.52448
Dipole moment mu (Debye): 7.7413
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1941.3367
Zero-point vibrational energy (Hartree): 0.097701
Internal energy at 0 K (Hartree): -436.672488
Internal energy at 298.15 K (Hartree): -436.662779
Enthalpy at 298.15 K (Hartree): -436.661835
Free energy at 298.15 K (Hartree): -436.708876
Heat capacity at 298.15 K (cal/mol K): 32.347
Atomization energy at 0 K (kcal/mol): -1491.8850772481
Atomization energy at 298.15 K (kcal/mol): -1498.236095837
Atomization enthalpy at 298.15 K (kcal/mol): -1505.94002383
Atomization free energy at 298.15 K (kcal/mol): -1398.327250402