Molecule SMILES: CC1CCOC1C1CC1
Rotational constants A, B, C (GHz): 2.49772, 1.35089, 0.97159
Dipole moment mu (Debye): 1.516
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1298.6262
Zero-point vibrational energy (Hartree): 0.20659
Internal energy at 0 K (Hartree): -388.287994
Internal energy at 298.15 K (Hartree): -388.278795
Enthalpy at 298.15 K (Hartree): -388.27785
Free energy at 298.15 K (Hartree): -388.322485
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -2162.0301762531
Atomization energy at 298.15 K (kcal/mol): -2176.6994541461
Atomization enthalpy at 298.15 K (kcal/mol): -2189.739718675
Atomization free energy at 298.15 K (kcal/mol): -2007.676767451