Molecule SMILES: CCOC1CC(CC)C1
Rotational constants A, B, C (GHz): 5.24144, 0.61459, 0.59769
Dipole moment mu (Debye): 0.9673
Isotropic polarizability alpha (Bohr^3): 91.28
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 2025.7712
Zero-point vibrational energy (Hartree): 0.227491
Internal energy at 0 K (Hartree): -389.487072
Internal energy at 298.15 K (Hartree): -389.476361
Enthalpy at 298.15 K (Hartree): -389.475417
Free energy at 298.15 K (Hartree): -389.523772
Heat capacity at 298.15 K (cal/mol K): 38.98
Atomization energy at 0 K (kcal/mol): -2286.6107930411
Atomization energy at 298.15 K (kcal/mol): -2302.108382814
Atomization enthalpy at 298.15 K (kcal/mol): -2316.335266862
Atomization free energy at 298.15 K (kcal/mol): -2120.272589848