Molecule SMILES: OCC1OC1C#CC=O
Rotational constants A, B, C (GHz): 3.73345, 0.66723, 0.59991
Dipole moment mu (Debye): 1.8743
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1759.9559
Zero-point vibrational energy (Hartree): 0.109598
Internal energy at 0 K (Hartree): -457.703052
Internal energy at 298.15 K (Hartree): -457.693583
Enthalpy at 298.15 K (Hartree): -457.692639
Free energy at 298.15 K (Hartree): -457.739289
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1522.9925809051
Atomization energy at 298.15 K (kcal/mol): -1530.382754398
Atomization enthalpy at 298.15 K (kcal/mol): -1538.679678396
Atomization free energy at 298.15 K (kcal/mol): -1422.706602561