Molecule SMILES: COCC(C)C1CCO1
Rotational constants A, B, C (GHz): 4.02358, 0.77515, 0.73403
Dipole moment mu (Debye): 1.0704
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1660.6859
Zero-point vibrational energy (Hartree): 0.204227
Internal energy at 0 K (Hartree): -425.398385
Internal energy at 298.15 K (Hartree): -425.387935
Enthalpy at 298.15 K (Hartree): -425.386991
Free energy at 298.15 K (Hartree): -425.434882
Heat capacity at 298.15 K (cal/mol K): 36.889
Atomization energy at 0 K (kcal/mol): -2094.6256695091
Atomization energy at 298.15 K (kcal/mol): -2108.5093061341
Atomization enthalpy at 298.15 K (kcal/mol): -2121.550198172
Atomization free energy at 298.15 K (kcal/mol): -1941.2750200891