Molecule SMILES: CC1(C)OC1C1CCO1
Rotational constants A, B, C (GHz): 3.57283, 1.10605, 0.97813
Dipole moment mu (Debye): 1.6058
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1302.0267
Zero-point vibrational energy (Hartree): 0.180708
Internal energy at 0 K (Hartree): -424.19606
Internal energy at 298.15 K (Hartree): -424.186553
Enthalpy at 298.15 K (Hartree): -424.185608
Free energy at 298.15 K (Hartree): -424.230756
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -1968.0075309981
Atomization energy at 298.15 K (kcal/mol): -1980.705803122
Atomization enthalpy at 298.15 K (kcal/mol): -1992.560075641
Atomization free energy at 298.15 K (kcal/mol): -1826.897699641