Molecule SMILES: CCC#CC=O
Rotational constants A, B, C (GHz): 20.01298, 1.29514, 1.23498
Dipole moment mu (Debye): 3.9327
Isotropic polarizability alpha (Bohr^3): 57.54
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 914.8563
Zero-point vibrational energy (Hartree): 0.094355
Internal energy at 0 K (Hartree): -269.216495
Internal energy at 298.15 K (Hartree): -269.209287
Enthalpy at 298.15 K (Hartree): -269.208342
Free energy at 298.15 K (Hartree): -269.248873
Heat capacity at 298.15 K (cal/mol K): 22.875
Atomization energy at 0 K (kcal/mol): -1202.569542762
Atomization energy at 298.15 K (kcal/mol): -1208.7122283631
Atomization enthalpy at 298.15 K (kcal/mol): -1215.231419364
Atomization free energy at 298.15 K (kcal/mol): -1127.755409746