Molecule SMILES: CCC(=O)C#CC1CC1
Rotational constants A, B, C (GHz): 5.64001, 0.58362, 0.55555
Dipole moment mu (Debye): 3.5794
Isotropic polarizability alpha (Bohr^3): 91.55
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 2042.7285
Zero-point vibrational energy (Hartree): 0.157002
Internal energy at 0 K (Hartree): -385.875355
Internal energy at 298.15 K (Hartree): -385.865247
Enthalpy at 298.15 K (Hartree): -385.864303
Free energy at 298.15 K (Hartree): -385.912496
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -1903.7807298301
Atomization energy at 298.15 K (kcal/mol): -1914.325391066
Atomization enthalpy at 298.15 K (kcal/mol): -1924.994299084
Atomization free energy at 298.15 K (kcal/mol): -1777.832143422