Molecule SMILES: CC#CC1OC1C(C)=O
Rotational constants A, B, C (GHz): 2.49312, 1.03263, 0.84645
Dipole moment mu (Debye): 3.3328
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1433.7339
Zero-point vibrational energy (Hartree): 0.131531
Internal energy at 0 K (Hartree): -421.794921
Internal energy at 298.15 K (Hartree): -421.784684
Enthalpy at 298.15 K (Hartree): -421.783739
Free energy at 298.15 K (Hartree): -421.832555
Heat capacity at 298.15 K (cal/mol K): 34.392
Atomization energy at 0 K (kcal/mol): -1716.9744380751
Atomization energy at 298.15 K (kcal/mol): -1725.6604176531
Atomization enthalpy at 298.15 K (kcal/mol): -1735.1427061521
Atomization free energy at 298.15 K (kcal/mol): -1604.450151704