Molecule SMILES: CC(O)(C#N)C#CC=O
Rotational constants A, B, C (GHz): 2.99881, 0.79503, 0.73065
Dipole moment mu (Debye): 2.1112
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1534.1381
Zero-point vibrational energy (Hartree): 0.096918
Internal energy at 0 K (Hartree): -436.66039
Internal energy at 298.15 K (Hartree): -436.650464
Enthalpy at 298.15 K (Hartree): -436.64952
Free energy at 298.15 K (Hartree): -436.696554
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1484.2934733661
Atomization energy at 298.15 K (kcal/mol): -1490.5083225021
Atomization enthalpy at 298.15 K (kcal/mol): -1498.212250495
Atomization free energy at 298.15 K (kcal/mol): -1390.595084504