Molecule SMILES: CC1(CO1)C#CCC=O
Rotational constants A, B, C (GHz): 4.31798, 0.61224, 0.58644
Dipole moment mu (Debye): 1.4196
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1878.8102
Zero-point vibrational energy (Hartree): 0.131807
Internal energy at 0 K (Hartree): -421.785736
Internal energy at 298.15 K (Hartree): -421.775787
Enthalpy at 298.15 K (Hartree): -421.774842
Free energy at 298.15 K (Hartree): -421.823636
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -1711.2107679101
Atomization energy at 298.15 K (kcal/mol): -1720.07747008
Atomization enthalpy at 298.15 K (kcal/mol): -1729.559758579
Atomization free energy at 298.15 K (kcal/mol): -1598.8533989331