Molecule SMILES: COC1(C)CC1O
Rotational constants A, B, C (GHz): 3.52257, 2.34412, 1.83643
Dipole moment mu (Debye): 2.5203
Isotropic polarizability alpha (Bohr^3): 60.53
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 772.0454
Zero-point vibrational energy (Hartree): 0.146017
Internal energy at 0 K (Hartree): -346.825502
Internal energy at 298.15 K (Hartree): -346.817381
Enthalpy at 298.15 K (Hartree): -346.816437
Free energy at 298.15 K (Hartree): -346.857289
Heat capacity at 298.15 K (cal/mol K): 29.776
Atomization energy at 0 K (kcal/mol): -1543.517772786
Atomization energy at 298.15 K (kcal/mol): -1553.53030639
Atomization enthalpy at 298.15 K (kcal/mol): -1563.014477416
Atomization free energy at 298.15 K (kcal/mol): -1432.20771633