Molecule SMILES: CC1OC1C1(C)CC1
Rotational constants A, B, C (GHz): 3.21605, 1.60824, 1.41806
Dipole moment mu (Debye): 1.6192
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 998.4647
Zero-point vibrational energy (Hartree): 0.175376
Internal energy at 0 K (Hartree): -348.975939
Internal energy at 298.15 K (Hartree): -348.967219
Enthalpy at 298.15 K (Hartree): -348.966274
Free energy at 298.15 K (Hartree): -349.009429
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1870.40352612
Atomization energy at 298.15 K (kcal/mol): -1882.707095083
Atomization enthalpy at 298.15 K (kcal/mol): -1893.968999106
Atomization free energy at 298.15 K (kcal/mol): -1737.920060986