Molecule SMILES: CC1(CCO)CC1C=O
Rotational constants A, B, C (GHz): 3.74344, 0.72056, 0.6907
Dipole moment mu (Debye): 4.3824
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1678.7393
Zero-point vibrational energy (Hartree): 0.179939
Internal energy at 0 K (Hartree): -424.222007
Internal energy at 298.15 K (Hartree): -424.211623
Enthalpy at 298.15 K (Hartree): -424.210679
Free energy at 298.15 K (Hartree): -424.257819
Heat capacity at 298.15 K (cal/mol K): 37.327
Atomization energy at 0 K (kcal/mol): -1984.2895070211
Atomization energy at 298.15 K (kcal/mol): -1996.437453752
Atomization enthalpy at 298.15 K (kcal/mol): -2008.2923537801
Atomization free energy at 298.15 K (kcal/mol): -1843.879975708