Molecule SMILES: CC12COCC1(C)C2O
Rotational constants A, B, C (GHz): 2.19218, 1.58285, 1.33603
Dipole moment mu (Debye): 1.5738
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1098.3273
Zero-point vibrational energy (Hartree): 0.181619
Internal energy at 0 K (Hartree): -424.221023
Internal energy at 298.15 K (Hartree): -424.211649
Enthalpy at 298.15 K (Hartree): -424.210705
Free energy at 298.15 K (Hartree): -424.254346
Heat capacity at 298.15 K (cal/mol K): 35.714
Atomization energy at 0 K (kcal/mol): -1983.6720381651
Atomization energy at 298.15 K (kcal/mol): -1996.4537689861
Atomization enthalpy at 298.15 K (kcal/mol): -2008.308669014
Atomization free energy at 298.15 K (kcal/mol): -1841.700636951