Molecule SMILES: C#CC1(OCCO1)C=O
Rotational constants A, B, C (GHz): 2.45279, 1.53087, 1.2098
Dipole moment mu (Debye): 3.7261
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1053.519
Zero-point vibrational energy (Hartree): 0.109672
Internal energy at 0 K (Hartree): -457.719497
Internal energy at 298.15 K (Hartree): -457.710797
Enthalpy at 298.15 K (Hartree): -457.709853
Free energy at 298.15 K (Hartree): -457.753888
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1533.3119664101
Atomization energy at 298.15 K (kcal/mol): -1541.1846943241
Atomization enthalpy at 298.15 K (kcal/mol): -1549.481618322
Atomization free energy at 298.15 K (kcal/mol): -1431.867606452