Molecule SMILES: CCc1coc(c1O)C
Rotational constants A, B, C (GHz): 2.93548, 1.22584, 0.93142
Dipole moment mu (Debye): 1.673
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1299.7818
Zero-point vibrational energy (Hartree): 0.157826
Internal energy at 0 K (Hartree): -423.064252
Internal energy at 298.15 K (Hartree): -423.054516
Enthalpy at 298.15 K (Hartree): -423.053572
Free energy at 298.15 K (Hartree): -423.098928
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -1885.6394446401
Atomization energy at 298.15 K (kcal/mol): -1896.416911715
Atomization enthalpy at 298.15 K (kcal/mol): -1907.085819733
Atomization free energy at 298.15 K (kcal/mol): -1757.888024875