Molecule SMILES: CC#CCC(CO)C=O
Rotational constants A, B, C (GHz): 3.53218, 0.6984, 0.6199
Dipole moment mu (Debye): 3.3955
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1811.015
Zero-point vibrational energy (Hartree): 0.155955
Internal energy at 0 K (Hartree): -423.010683
Internal energy at 298.15 K (Hartree): -422.999915
Enthalpy at 298.15 K (Hartree): -422.998971
Free energy at 298.15 K (Hartree): -423.04851
Heat capacity at 298.15 K (cal/mol K): 36.507
Atomization energy at 0 K (kcal/mol): -1852.024415019
Atomization energy at 298.15 K (kcal/mol): -1862.1542928061
Atomization enthalpy at 298.15 K (kcal/mol): -1872.823200824
Atomization free energy at 298.15 K (kcal/mol): -1726.2502761131