Molecule SMILES: CCC(=O)C#CC(C)C
Rotational constants A, B, C (GHz): 4.09758, 0.58962, 0.56107
Dipole moment mu (Debye): 3.402
Isotropic polarizability alpha (Bohr^3): 91.87
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 2104.4824
Zero-point vibrational energy (Hartree): 0.178862
Internal energy at 0 K (Hartree): -387.097273
Internal energy at 298.15 K (Hartree): -387.085933
Enthalpy at 298.15 K (Hartree): -387.084989
Free energy at 298.15 K (Hartree): -387.136328
Heat capacity at 298.15 K (cal/mol K): 38.901
Atomization energy at 0 K (kcal/mol): -2042.693652178
Atomization energy at 298.15 K (kcal/mol): -2054.242327814
Atomization enthalpy at 298.15 K (kcal/mol): -2066.097227842
Atomization free energy at 298.15 K (kcal/mol): -1904.575156224