Molecule SMILES: CC1(C)OCC1CCO
Rotational constants A, B, C (GHz): 3.02308, 0.83942, 0.78282
Dipole moment mu (Debye): 1.9977
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1584.9335
Zero-point vibrational energy (Hartree): 0.203335
Internal energy at 0 K (Hartree): -425.412929
Internal energy at 298.15 K (Hartree): -425.40227
Enthalpy at 298.15 K (Hartree): -425.401326
Free energy at 298.15 K (Hartree): -425.449004
Heat capacity at 298.15 K (cal/mol K): 38.781
Atomization energy at 0 K (kcal/mol): -2103.7521604051
Atomization energy at 298.15 K (kcal/mol): -2117.504647649
Atomization enthalpy at 298.15 K (kcal/mol): -2130.545539687
Atomization free energy at 298.15 K (kcal/mol): -1950.136702187