Molecule SMILES: OCC1OC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.28229, 1.27207, 1.00126
Dipole moment mu (Debye): 1.3349
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1199.0504
Zero-point vibrational energy (Hartree): 0.109524
Internal energy at 0 K (Hartree): -457.70851
Internal energy at 298.15 K (Hartree): -457.699583
Enthalpy at 298.15 K (Hartree): -457.698639
Free energy at 298.15 K (Hartree): -457.743091
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1526.4175250271
Atomization energy at 298.15 K (kcal/mol): -1534.1478083981
Atomization enthalpy at 298.15 K (kcal/mol): -1542.444732396
Atomization free energy at 298.15 K (kcal/mol): -1425.092391779