Molecule SMILES: OCC1(CO)OC1C#C
Rotational constants A, B, C (GHz): 3.01815, 1.09872, 0.91577
Dipole moment mu (Debye): 2.7719
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1271.8779
Zero-point vibrational energy (Hartree): 0.133224
Internal energy at 0 K (Hartree): -458.892109
Internal energy at 298.15 K (Hartree): -458.882646
Enthalpy at 298.15 K (Hartree): -458.881701
Free energy at 298.15 K (Hartree): -458.926509
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -1641.2849300041
Atomization energy at 298.15 K (kcal/mol): -1650.455974039
Atomization enthalpy at 298.15 K (kcal/mol): -1659.938262538
Atomization free energy at 298.15 K (kcal/mol): -1526.4752558551