Molecule SMILES: OC(C#C)C(=O)C1CC1
Rotational constants A, B, C (GHz): 2.6238, 1.18398, 0.91324
Dipole moment mu (Debye): 3.3942
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1285.5999
Zero-point vibrational energy (Hartree): 0.133336
Internal energy at 0 K (Hartree): -421.791852
Internal energy at 298.15 K (Hartree): -421.782607
Enthalpy at 298.15 K (Hartree): -421.781663
Free energy at 298.15 K (Hartree): -421.826644
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1715.0486129541
Atomization energy at 298.15 K (kcal/mol): -1724.35708146
Atomization enthalpy at 298.15 K (kcal/mol): -1733.839997468
Atomization free energy at 298.15 K (kcal/mol): -1600.7409460051