Molecule SMILES: OCCCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.66745, 0.75004, 0.60744
Dipole moment mu (Debye): 3.623
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1780.7156
Zero-point vibrational energy (Hartree): 0.15511
Internal energy at 0 K (Hartree): -422.992647
Internal energy at 298.15 K (Hartree): -422.981801
Enthalpy at 298.15 K (Hartree): -422.980857
Free energy at 298.15 K (Hartree): -423.030173
Heat capacity at 298.15 K (cal/mol K): 37.156
Atomization energy at 0 K (kcal/mol): -1840.706662695
Atomization energy at 298.15 K (kcal/mol): -1850.7875947801
Atomization enthalpy at 298.15 K (kcal/mol): -1861.456502798
Atomization free energy at 298.15 K (kcal/mol): -1714.7436435801