Molecule SMILES: CC(C)(CCC#C)C=O
Rotational constants A, B, C (GHz): 3.15873, 0.77727, 0.73496
Dipole moment mu (Debye): 2.1959
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1620.0483
Zero-point vibrational energy (Hartree): 0.178018
Internal energy at 0 K (Hartree): -387.07448
Internal energy at 298.15 K (Hartree): -387.063514
Enthalpy at 298.15 K (Hartree): -387.06257
Free energy at 298.15 K (Hartree): -387.111044
Heat capacity at 298.15 K (cal/mol K): 39.383
Atomization energy at 0 K (kcal/mol): -2028.3908395411
Atomization energy at 298.15 K (kcal/mol): -2040.1742035431
Atomization enthalpy at 298.15 K (kcal/mol): -2052.029103571
Atomization free energy at 298.15 K (kcal/mol): -1888.7092186681