Molecule SMILES: CCC#CC(=O)C=O
Rotational constants A, B, C (GHz): 3.68741, 1.03745, 0.81783
Dipole moment mu (Debye): 2.814
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.102
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1341.7348
Zero-point vibrational energy (Hartree): 0.10384
Internal energy at 0 K (Hartree): -382.532021
Internal energy at 298.15 K (Hartree): -382.522977
Enthalpy at 298.15 K (Hartree): -382.522033
Free energy at 298.15 K (Hartree): -382.568512
Heat capacity at 298.15 K (cal/mol K): 29.425
Atomization energy at 0 K (kcal/mol): -1456.192992837
Atomization energy at 298.15 K (kcal/mol): -1462.9613049111
Atomization enthalpy at 298.15 K (kcal/mol): -1470.665860413
Atomization free energy at 298.15 K (kcal/mol): -1365.4495438561