Molecule SMILES: CC1CC1OCC1CC1
Rotational constants A, B, C (GHz): 4.23819, 0.71629, 0.66611
Dipole moment mu (Debye): 0.8273
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1792.0346
Zero-point vibrational energy (Hartree): 0.204546
Internal energy at 0 K (Hartree): -388.254944
Internal energy at 298.15 K (Hartree): -388.245013
Enthalpy at 298.15 K (Hartree): -388.244069
Free energy at 298.15 K (Hartree): -388.290834
Heat capacity at 298.15 K (cal/mol K): 36.645
Atomization energy at 0 K (kcal/mol): -2141.2910038031
Atomization energy at 298.15 K (kcal/mol): -2155.500945108
Atomization enthalpy at 298.15 K (kcal/mol): -2168.541837146
Atomization free energy at 298.15 K (kcal/mol): -1987.8154800921