Molecule SMILES: CC12OC3CCC1C23
Rotational constants A, B, C (GHz): 4.13738, 2.06999, 1.80557
Dipole moment mu (Debye): 1.554
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 808.6109
Zero-point vibrational energy (Hartree): 0.155317
Internal energy at 0 K (Hartree): -347.783392
Internal energy at 298.15 K (Hartree): -347.776729
Enthalpy at 298.15 K (Hartree): -347.775785
Free energy at 298.15 K (Hartree): -347.813755
Heat capacity at 298.15 K (cal/mol K): 26.961
Atomization energy at 0 K (kcal/mol): -1749.921170611
Atomization energy at 298.15 K (kcal/mol): -1761.738420099
Atomization enthalpy at 298.15 K (kcal/mol): -1771.814959621
Atomization free energy at 298.15 K (kcal/mol): -1628.846446606