Molecule SMILES: C1CC1CCOC2CC2
Rotational constants A, B, C (GHz): 6.49772, 0.55465, 0.54801
Dipole moment mu (Debye): 0.9995
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 2106.9715
Zero-point vibrational energy (Hartree): 0.204815
Internal energy at 0 K (Hartree): -388.252388
Internal energy at 298.15 K (Hartree): -388.242535
Enthalpy at 298.15 K (Hartree): -388.241591
Free energy at 298.15 K (Hartree): -388.288679
Heat capacity at 298.15 K (cal/mol K): 36.121
Atomization energy at 0 K (kcal/mol): -2139.687090799
Atomization energy at 298.15 K (kcal/mol): -2153.945977806
Atomization enthalpy at 298.15 K (kcal/mol): -2166.986869844
Atomization free energy at 298.15 K (kcal/mol): -1986.4631981971