Molecule SMILES: CCOC1C(C)C1C=O
Rotational constants A, B, C (GHz): 1.94786, 1.15674, 0.87668
Dipole moment mu (Debye): 3.0913
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1441.6136
Zero-point vibrational energy (Hartree): 0.179523
Internal energy at 0 K (Hartree): -424.219545
Internal energy at 298.15 K (Hartree): -424.209152
Enthalpy at 298.15 K (Hartree): -424.208207
Free energy at 298.15 K (Hartree): -424.255643
Heat capacity at 298.15 K (cal/mol K): 36.745
Atomization energy at 0 K (kcal/mol): -1982.7445798631
Atomization energy at 298.15 K (kcal/mol): -1994.8868790131
Atomization enthalpy at 298.15 K (kcal/mol): -2006.741151532
Atomization free energy at 298.15 K (kcal/mol): -1842.514516124