Molecule SMILES: CC#CC(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.00067, 1.03496, 0.71528
Dipole moment mu (Debye): 2.8951
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1632.5632
Zero-point vibrational energy (Hartree): 0.178103
Internal energy at 0 K (Hartree): -387.086095
Internal energy at 298.15 K (Hartree): -387.074594
Enthalpy at 298.15 K (Hartree): -387.073649
Free energy at 298.15 K (Hartree): -387.124646
Heat capacity at 298.15 K (cal/mol K): 39.232
Atomization energy at 0 K (kcal/mol): -2035.6793565761
Atomization energy at 298.15 K (kcal/mol): -2047.1270032631
Atomization enthalpy at 298.15 K (kcal/mol): -2058.981275782
Atomization free energy at 298.15 K (kcal/mol): -1897.244596086