Molecule SMILES: OCC1(CO1)C#CC=O
Rotational constants A, B, C (GHz): 2.89801, 0.83036, 0.7026
Dipole moment mu (Debye): 3.7828
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1554.9602
Zero-point vibrational energy (Hartree): 0.109355
Internal energy at 0 K (Hartree): -457.702632
Internal energy at 298.15 K (Hartree): -457.693138
Enthalpy at 298.15 K (Hartree): -457.692194
Free energy at 298.15 K (Hartree): -457.738717
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1522.7290271251
Atomization energy at 298.15 K (kcal/mol): -1530.103512893
Atomization enthalpy at 298.15 K (kcal/mol): -1538.400436891
Atomization free energy at 298.15 K (kcal/mol): -1422.347667413