Molecule SMILES: CC1CC1OC1CC1
Rotational constants A, B, C (GHz): 4.47019, 1.18732, 1.10325
Dipole moment mu (Debye): 0.9311
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1173.3092
Zero-point vibrational energy (Hartree): 0.175794
Internal energy at 0 K (Hartree): -348.964476
Internal energy at 298.15 K (Hartree): -348.955889
Enthalpy at 298.15 K (Hartree): -348.954945
Free energy at 298.15 K (Hartree): -348.998147
Heat capacity at 298.15 K (cal/mol K): 32.013
Atomization energy at 0 K (kcal/mol): -1863.210390453
Atomization energy at 298.15 K (kcal/mol): -1875.5974181131
Atomization enthalpy at 298.15 K (kcal/mol): -1886.859949645
Atomization free energy at 298.15 K (kcal/mol): -1730.8405044481