Molecule SMILES: CC1OC1C1(C)CC1C
Rotational constants A, B, C (GHz): 2.29337, 1.23281, 1.10312
Dipole moment mu (Debye): 1.7239
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 1292.491
Zero-point vibrational energy (Hartree): 0.203507
Internal energy at 0 K (Hartree): -388.266147
Internal energy at 298.15 K (Hartree): -388.255995
Enthalpy at 298.15 K (Hartree): -388.255051
Free energy at 298.15 K (Hartree): -388.301276
Heat capacity at 298.15 K (cal/mol K): 38.278
Atomization energy at 0 K (kcal/mol): -2148.32098713
Atomization energy at 298.15 K (kcal/mol): -2162.392248946
Atomization enthalpy at 298.15 K (kcal/mol): -2175.433140984
Atomization free energy at 298.15 K (kcal/mol): -1994.36792907