Molecule SMILES: CCOC1CC1(C)CC
Rotational constants A, B, C (GHz): 3.57691, 0.77988, 0.75179
Dipole moment mu (Debye): 1.0245
Isotropic polarizability alpha (Bohr^3): 90.5
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1712.4512
Zero-point vibrational energy (Hartree): 0.226283
Internal energy at 0 K (Hartree): -389.48263
Internal energy at 298.15 K (Hartree): -389.471494
Enthalpy at 298.15 K (Hartree): -389.47055
Free energy at 298.15 K (Hartree): -389.519039
Heat capacity at 298.15 K (cal/mol K): 40.852
Atomization energy at 0 K (kcal/mol): -2283.823398063
Atomization energy at 298.15 K (kcal/mol): -2299.054296511
Atomization enthalpy at 298.15 K (kcal/mol): -2313.281180559
Atomization free energy at 298.15 K (kcal/mol): -2117.302589751