Molecule SMILES: CCOC(CO)C#CC
Rotational constants A, B, C (GHz): 2.22995, 0.8403, 0.68192
Dipole moment mu (Debye): 1.9808
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1766.9347
Zero-point vibrational energy (Hartree): 0.178806
Internal energy at 0 K (Hartree): -424.189196
Internal energy at 298.15 K (Hartree): -424.177661
Enthalpy at 298.15 K (Hartree): -424.176717
Free energy at 298.15 K (Hartree): -424.228335
Heat capacity at 298.15 K (cal/mol K): 38.973
Atomization energy at 0 K (kcal/mol): -1963.700309222
Atomization energy at 298.15 K (kcal/mol): -1975.1259930941
Atomization enthalpy at 298.15 K (kcal/mol): -1986.980893122
Atomization free energy at 298.15 K (kcal/mol): -1825.3785003521