Molecule SMILES: CC#CC(C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.28205, 1.04326, 0.7711
Dipole moment mu (Debye): 1.9204
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1509.5913
Zero-point vibrational energy (Hartree): 0.130368
Internal energy at 0 K (Hartree): -384.645599
Internal energy at 298.15 K (Hartree): -384.634578
Enthalpy at 298.15 K (Hartree): -384.633634
Free energy at 298.15 K (Hartree): -384.684366
Heat capacity at 298.15 K (cal/mol K): 36.914
Atomization energy at 0 K (kcal/mol): -1759.9493919401
Atomization energy at 298.15 K (kcal/mol): -1768.1440319711
Atomization enthalpy at 298.15 K (kcal/mol): -1777.626947979
Atomization free energy at 298.15 K (kcal/mol): -1648.3920969381