Molecule SMILES: CCOC(=O)CC#CC
Rotational constants A, B, C (GHz): 3.03553, 0.76281, 0.64807
Dipole moment mu (Debye): 2.0346
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1782.7733
Zero-point vibrational energy (Hartree): 0.155884
Internal energy at 0 K (Hartree): -423.043368
Internal energy at 298.15 K (Hartree): -423.032387
Enthalpy at 298.15 K (Hartree): -423.031443
Free energy at 298.15 K (Hartree): -423.083367
Heat capacity at 298.15 K (cal/mol K): 36.422
Atomization energy at 0 K (kcal/mol): -1872.534546684
Atomization energy at 298.15 K (kcal/mol): -1882.5307650541
Atomization enthalpy at 298.15 K (kcal/mol): -1893.1996730721
Atomization free energy at 298.15 K (kcal/mol): -1748.123357326