Molecule SMILES: COC(C)C1CCO1
Rotational constants A, B, C (GHz): 3.91014, 1.31441, 1.06756
Dipole moment mu (Debye): 1.3934
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1157.3487
Zero-point vibrational energy (Hartree): 0.175469
Internal energy at 0 K (Hartree): -386.112665
Internal energy at 298.15 K (Hartree): -386.103446
Enthalpy at 298.15 K (Hartree): -386.102501
Free energy at 298.15 K (Hartree): -386.147271
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1819.5244688911
Atomization energy at 298.15 K (kcal/mol): -1831.514283354
Atomization enthalpy at 298.15 K (kcal/mol): -1842.776187377
Atomization free energy at 298.15 K (kcal/mol): -1687.485280129