Molecule SMILES: CCOCC(CO)C#C
Rotational constants A, B, C (GHz): 2.78499, 0.76227, 0.62083
Dipole moment mu (Debye): 2.069
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1819.1003
Zero-point vibrational energy (Hartree): 0.178626
Internal energy at 0 K (Hartree): -424.178206
Internal energy at 298.15 K (Hartree): -424.1669
Enthalpy at 298.15 K (Hartree): -424.165956
Free energy at 298.15 K (Hartree): -424.215669
Heat capacity at 298.15 K (cal/mol K): 39.224
Atomization energy at 0 K (kcal/mol): -1956.8039853121
Atomization energy at 298.15 K (kcal/mol): -1968.3733687451
Atomization enthalpy at 298.15 K (kcal/mol): -1980.228268773
Atomization free energy at 298.15 K (kcal/mol): -1817.430471358