Molecule SMILES: OCC1(OC1C#C)C=O
Rotational constants A, B, C (GHz): 2.8714, 1.14081, 0.96438
Dipole moment mu (Debye): 3.0359
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1213.4564
Zero-point vibrational energy (Hartree): 0.108694
Internal energy at 0 K (Hartree): -457.702758
Internal energy at 298.15 K (Hartree): -457.693643
Enthalpy at 298.15 K (Hartree): -457.692699
Free energy at 298.15 K (Hartree): -457.736888
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1522.8080932591
Atomization energy at 298.15 K (kcal/mol): -1530.4204049381
Atomization enthalpy at 298.15 K (kcal/mol): -1538.717328936
Atomization free energy at 298.15 K (kcal/mol): -1421.1999534521