Molecule SMILES: OC1CC(OC1=O)C#C
Rotational constants A, B, C (GHz): 3.00723, 1.25417, 1.04614
Dipole moment mu (Debye): 3.1921
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1132.9306
Zero-point vibrational energy (Hartree): 0.111628
Internal energy at 0 K (Hartree): -457.764785
Internal energy at 298.15 K (Hartree): -457.756582
Enthalpy at 298.15 K (Hartree): -457.755638
Free energy at 298.15 K (Hartree): -457.797871
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1561.7305940021
Atomization energy at 298.15 K (kcal/mol): -1569.915193889
Atomization enthalpy at 298.15 K (kcal/mol): -1578.212117887
Atomization free energy at 298.15 K (kcal/mol): -1459.467334799