Molecule SMILES: CC(C)C#CC(O)C=O
Rotational constants A, B, C (GHz): 3.52798, 0.63208, 0.62779
Dipole moment mu (Debye): 2.7302
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1886.6418
Zero-point vibrational energy (Hartree): 0.155433
Internal energy at 0 K (Hartree): -423.00897
Internal energy at 298.15 K (Hartree): -422.998246
Enthalpy at 298.15 K (Hartree): -422.997302
Free energy at 298.15 K (Hartree): -423.04833
Heat capacity at 298.15 K (cal/mol K): 37.106
Atomization energy at 0 K (kcal/mol): -1850.949492102
Atomization energy at 298.15 K (kcal/mol): -1861.1069802851
Atomization enthalpy at 298.15 K (kcal/mol): -1871.775888303
Atomization free energy at 298.15 K (kcal/mol): -1726.1373244931