Molecule SMILES: CCC(O)(C=O)C#CC
Rotational constants A, B, C (GHz): 2.47684, 0.94763, 0.85692
Dipole moment mu (Debye): 3.5632
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1491.3588
Zero-point vibrational energy (Hartree): 0.154001
Internal energy at 0 K (Hartree): -423.011152
Internal energy at 298.15 K (Hartree): -422.999777
Enthalpy at 298.15 K (Hartree): -422.998833
Free energy at 298.15 K (Hartree): -423.048882
Heat capacity at 298.15 K (cal/mol K): 38.691
Atomization energy at 0 K (kcal/mol): -1852.31871674
Atomization energy at 298.15 K (kcal/mol): -1862.067696564
Atomization enthalpy at 298.15 K (kcal/mol): -1872.736604582
Atomization free energy at 298.15 K (kcal/mol): -1726.483709461