Molecule SMILES: CC(C)(CC#C)C=O
Rotational constants A, B, C (GHz): 3.33291, 1.36031, 1.22881
Dipole moment mu (Debye): 2.2844
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1057.678
Zero-point vibrational energy (Hartree): 0.149507
Internal energy at 0 K (Hartree): -347.789926
Internal energy at 298.15 K (Hartree): -347.780394
Enthalpy at 298.15 K (Hartree): -347.77945
Free energy at 298.15 K (Hartree): -347.823891
Heat capacity at 298.15 K (cal/mol K): 34.47
Atomization energy at 0 K (kcal/mol): -1754.021314417
Atomization energy at 298.15 K (kcal/mol): -1764.0382405841
Atomization enthalpy at 298.15 K (kcal/mol): -1774.114780106
Atomization free energy at 298.15 K (kcal/mol): -1635.2068778301