Molecule SMILES: C#CCC(=O)C1CCC1
Rotational constants A, B, C (GHz): 2.50698, 1.2013, 0.89613
Dipole moment mu (Debye): 2.1967
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1323.9734
Zero-point vibrational energy (Hartree): 0.157284
Internal energy at 0 K (Hartree): -385.86366
Internal energy at 298.15 K (Hartree): -385.854224
Enthalpy at 298.15 K (Hartree): -385.85328
Free energy at 298.15 K (Hartree): -385.899377
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1896.442012075
Atomization energy at 298.15 K (kcal/mol): -1907.4083593591
Atomization enthalpy at 298.15 K (kcal/mol): -1918.077267377
Atomization free energy at 298.15 K (kcal/mol): -1769.599852851