Molecule SMILES: OCCC1C(O)C1C#C
Rotational constants A, B, C (GHz): 2.68512, 1.10151, 1.0144
Dipole moment mu (Debye): 3.9865
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1270.7926
Zero-point vibrational energy (Hartree): 0.157243
Internal energy at 0 K (Hartree): -422.970327
Internal energy at 298.15 K (Hartree): -422.96062
Enthalpy at 298.15 K (Hartree): -422.959676
Free energy at 298.15 K (Hartree): -423.004913
Heat capacity at 298.15 K (cal/mol K): 36.106
Atomization energy at 0 K (kcal/mol): -1826.7006618151
Atomization energy at 298.15 K (kcal/mol): -1837.4963266511
Atomization enthalpy at 298.15 K (kcal/mol): -1848.165234669
Atomization free energy at 298.15 K (kcal/mol): -1698.8927662401