Molecule SMILES: CC1CCOC2CC2C1
Rotational constants A, B, C (GHz): 2.6185, 1.39542, 1.00152
Dipole moment mu (Debye): 1.2638
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1262.2037
Zero-point vibrational energy (Hartree): 0.207567
Internal energy at 0 K (Hartree): -388.288693
Internal energy at 298.15 K (Hartree): -388.280179
Enthalpy at 298.15 K (Hartree): -388.279235
Free energy at 298.15 K (Hartree): -388.321322
Heat capacity at 298.15 K (cal/mol K): 34.351
Atomization energy at 0 K (kcal/mol): -2162.4688050441
Atomization energy at 298.15 K (kcal/mol): -2177.567926602
Atomization enthalpy at 298.15 K (kcal/mol): -2190.60881864
Atomization free energy at 298.15 K (kcal/mol): -2006.9469744841