Molecule SMILES: OCC1OC1C(=O)C#C
Rotational constants A, B, C (GHz): 2.46029, 1.1662, 0.9692
Dipole moment mu (Debye): 1.5403
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1228.6655
Zero-point vibrational energy (Hartree): 0.109227
Internal energy at 0 K (Hartree): -457.70198
Internal energy at 298.15 K (Hartree): -457.692738
Enthalpy at 298.15 K (Hartree): -457.691793
Free energy at 298.15 K (Hartree): -457.737017
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -1522.3198912571
Atomization energy at 298.15 K (kcal/mol): -1529.8525092931
Atomization enthalpy at 298.15 K (kcal/mol): -1538.1488057821
Atomization free energy at 298.15 K (kcal/mol): -1421.280902113