Molecule SMILES: CCC(C)(C#C)C(C)=O
Rotational constants A, B, C (GHz): 1.80406, 1.38974, 1.29907
Dipole moment mu (Debye): 2.8088
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1213.8188
Zero-point vibrational energy (Hartree): 0.177552
Internal energy at 0 K (Hartree): -387.081394
Internal energy at 298.15 K (Hartree): -387.07027
Enthalpy at 298.15 K (Hartree): -387.069326
Free energy at 298.15 K (Hartree): -387.11758
Heat capacity at 298.15 K (cal/mol K): 40.332
Atomization energy at 0 K (kcal/mol): -2032.7294367671
Atomization energy at 298.15 K (kcal/mol): -2044.4136543471
Atomization enthalpy at 298.15 K (kcal/mol): -2056.268554375
Atomization free energy at 298.15 K (kcal/mol): -1892.810617492