Molecule SMILES: CCC(C)(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.83528, 1.09344, 0.96182
Dipole moment mu (Debye): 2.6578
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1336.8677
Zero-point vibrational energy (Hartree): 0.178264
Internal energy at 0 K (Hartree): -387.079886
Internal energy at 298.15 K (Hartree): -387.068977
Enthalpy at 298.15 K (Hartree): -387.068033
Free energy at 298.15 K (Hartree): -387.115782
Heat capacity at 298.15 K (cal/mol K): 39.832
Atomization energy at 0 K (kcal/mol): -2031.7831531951
Atomization energy at 298.15 K (kcal/mol): -2043.6022852101
Atomization enthalpy at 298.15 K (kcal/mol): -2055.457185238
Atomization free energy at 298.15 K (kcal/mol): -1891.6823563101