Molecule SMILES: CCOC1(CO)CC1C
Rotational constants A, B, C (GHz): 1.70595, 1.41562, 0.89831
Dipole moment mu (Debye): 1.3735
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1422.2269
Zero-point vibrational energy (Hartree): 0.202696
Internal energy at 0 K (Hartree): -425.404955
Internal energy at 298.15 K (Hartree): -425.393929
Enthalpy at 298.15 K (Hartree): -425.392985
Free energy at 298.15 K (Hartree): -425.441343
Heat capacity at 298.15 K (cal/mol K): 39.823
Atomization energy at 0 K (kcal/mol): -2098.748403639
Atomization energy at 298.15 K (kcal/mol): -2112.2705950801
Atomization enthalpy at 298.15 K (kcal/mol): -2125.311487118
Atomization free energy at 298.15 K (kcal/mol): -1945.329355738