Molecule SMILES: CCOC1CC2CC12
Rotational constants A, B, C (GHz): 5.20766, 1.15581, 1.08211
Dipole moment mu (Debye): 0.9812
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1183.0443
Zero-point vibrational energy (Hartree): 0.176916
Internal energy at 0 K (Hartree): -348.970465
Internal energy at 298.15 K (Hartree): -348.962266
Enthalpy at 298.15 K (Hartree): -348.961322
Free energy at 298.15 K (Hartree): -349.003498
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1866.968541854
Atomization energy at 298.15 K (kcal/mol): -1879.599043006
Atomization enthalpy at 298.15 K (kcal/mol): -1890.861574538
Atomization free energy at 298.15 K (kcal/mol): -1734.198305107