Molecule SMILES: CC1CCCOC2CC12
Rotational constants A, B, C (GHz): 2.06666, 1.8377, 1.26063
Dipole moment mu (Debye): 1.2584
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1119.6002
Zero-point vibrational energy (Hartree): 0.208222
Internal energy at 0 K (Hartree): -388.284069
Internal energy at 298.15 K (Hartree): -388.275788
Enthalpy at 298.15 K (Hartree): -388.274844
Free energy at 298.15 K (Hartree): -388.316247
Heat capacity at 298.15 K (cal/mol K): 34.029
Atomization energy at 0 K (kcal/mol): -2159.567203428
Atomization energy at 298.15 K (kcal/mol): -2174.812534583
Atomization enthalpy at 298.15 K (kcal/mol): -2187.853426621
Atomization free energy at 298.15 K (kcal/mol): -2003.762366309