Molecule SMILES: CC(C)C(=O)C#CC#C
Rotational constants A, B, C (GHz): 3.96534, 0.71647, 0.63862
Dipole moment mu (Debye): 2.9287
Isotropic polarizability alpha (Bohr^3): 94.32
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1735.2995
Zero-point vibrational energy (Hartree): 0.131877
Internal energy at 0 K (Hartree): -384.658367
Internal energy at 298.15 K (Hartree): -384.648088
Enthalpy at 298.15 K (Hartree): -384.647144
Free energy at 298.15 K (Hartree): -384.694519
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -1767.961426852
Atomization energy at 298.15 K (kcal/mol): -1776.621678561
Atomization enthalpy at 298.15 K (kcal/mol): -1786.104594569
Atomization free energy at 298.15 K (kcal/mol): -1654.7631958151