Molecule SMILES: COC1C(C)C1CO
Rotational constants A, B, C (GHz): 2.41236, 1.76264, 1.2618
Dipole moment mu (Debye): 2.9247
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1059.2655
Zero-point vibrational energy (Hartree): 0.175878
Internal energy at 0 K (Hartree): -386.108732
Internal energy at 298.15 K (Hartree): -386.099376
Enthalpy at 298.15 K (Hartree): -386.098432
Free energy at 298.15 K (Hartree): -386.142737
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1817.056475994
Atomization energy at 298.15 K (kcal/mol): -1828.9603217241
Atomization enthalpy at 298.15 K (kcal/mol): -1840.222853256
Atomization free energy at 298.15 K (kcal/mol): -1684.6401543231