Molecule SMILES: CC(CC=O)CC#C
Rotational constants A, B, C (GHz): 6.38615, 0.85495, 0.80059
Dipole moment mu (Debye): 2.2213
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1387.8874
Zero-point vibrational energy (Hartree): 0.150053
Internal energy at 0 K (Hartree): -347.786087
Internal energy at 298.15 K (Hartree): -347.77656
Enthalpy at 298.15 K (Hartree): -347.775616
Free energy at 298.15 K (Hartree): -347.821021
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1751.612307366
Atomization energy at 298.15 K (kcal/mol): -1761.6323710781
Atomization enthalpy at 298.15 K (kcal/mol): -1771.7089106
Atomization free energy at 298.15 K (kcal/mol): -1633.405927