Molecule SMILES: OC1CC(C#C)C(=O)C1
Rotational constants A, B, C (GHz): 2.78804, 1.19736, 0.89225
Dipole moment mu (Debye): 2.6692
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1266.3615
Zero-point vibrational energy (Hartree): 0.134109
Internal energy at 0 K (Hartree): -421.818534
Internal energy at 298.15 K (Hartree): -421.809706
Enthalpy at 298.15 K (Hartree): -421.808762
Free energy at 298.15 K (Hartree): -421.852375
Heat capacity at 298.15 K (cal/mol K): 33.099
Atomization energy at 0 K (kcal/mol): -1731.7918080921
Atomization energy at 298.15 K (kcal/mol): -1741.361947851
Atomization enthalpy at 298.15 K (kcal/mol): -1750.844863859
Atomization free energy at 298.15 K (kcal/mol): -1616.887380084