Molecule SMILES: CC#CC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.42412, 1.04897, 0.78289
Dipole moment mu (Debye): 4.9612
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2977
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1418.7067
Zero-point vibrational energy (Hartree): 0.097457
Internal energy at 0 K (Hartree): -436.679712
Internal energy at 298.15 K (Hartree): -436.669865
Enthalpy at 298.15 K (Hartree): -436.66892
Free energy at 298.15 K (Hartree): -436.716982
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1496.4182022641
Atomization energy at 298.15 K (kcal/mol): -1502.682624611
Atomization enthalpy at 298.15 K (kcal/mol): -1510.3859250951
Atomization free energy at 298.15 K (kcal/mol): -1403.413838356