Molecule SMILES: OC1(CCCC1=O)C#C
Rotational constants A, B, C (GHz): 1.98341, 1.67683, 1.41146
Dipole moment mu (Debye): 2.6499
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1036.469
Zero-point vibrational energy (Hartree): 0.134345
Internal energy at 0 K (Hartree): -421.82135
Internal energy at 298.15 K (Hartree): -421.812659
Enthalpy at 298.15 K (Hartree): -421.811715
Free energy at 298.15 K (Hartree): -421.854586
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -1733.5588734361
Atomization energy at 298.15 K (kcal/mol): -1743.2149819281
Atomization enthalpy at 298.15 K (kcal/mol): -1752.697897936
Atomization free energy at 298.15 K (kcal/mol): -1618.274802483