Molecule SMILES: CC(=O)CC#C
Rotational constants A, B, C (GHz): 7.67676, 2.29575, 1.87888
Dipole moment mu (Debye): 2.2729
Isotropic polarizability alpha (Bohr^3): 51.94
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 636.8813
Zero-point vibrational energy (Hartree): 0.093109
Internal energy at 0 K (Hartree): -269.219315
Internal energy at 298.15 K (Hartree): -269.212283
Enthalpy at 298.15 K (Hartree): -269.211339
Free energy at 298.15 K (Hartree): -269.250569
Heat capacity at 298.15 K (cal/mol K): 23.951
Atomization energy at 0 K (kcal/mol): -1204.339118142
Atomization energy at 298.15 K (kcal/mol): -1210.592245327
Atomization enthalpy at 298.15 K (kcal/mol): -1217.112063837
Atomization free energy at 298.15 K (kcal/mol): -1128.81966501