Molecule SMILES: CC12COCC11CC2C1
Rotational constants A, B, C (GHz): 2.48602, 1.89461, 1.54986
Dipole moment mu (Debye): 1.6213
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 976.045
Zero-point vibrational energy (Hartree): 0.184628
Internal energy at 0 K (Hartree): -387.015987
Internal energy at 298.15 K (Hartree): -387.008429
Enthalpy at 298.15 K (Hartree): -387.007485
Free energy at 298.15 K (Hartree): -387.047666
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1991.685955604
Atomization energy at 298.15 K (kcal/mol): -2005.607870278
Atomization enthalpy at 298.15 K (kcal/mol): -2017.462770306
Atomization free energy at 298.15 K (kcal/mol): -1848.938953266