Molecule SMILES: CC1CC2(C1)CCOC2
Rotational constants A, B, C (GHz): 3.9975, 0.98373, 0.94959
Dipole moment mu (Debye): 1.8032
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1371.2805
Zero-point vibrational energy (Hartree): 0.206756
Internal energy at 0 K (Hartree): -388.2916
Internal energy at 298.15 K (Hartree): -388.282621
Enthalpy at 298.15 K (Hartree): -388.281677
Free energy at 298.15 K (Hartree): -388.325904
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -2164.2929737071
Atomization energy at 298.15 K (kcal/mol): -2179.1003035801
Atomization enthalpy at 298.15 K (kcal/mol): -2192.141195618
Atomization free energy at 298.15 K (kcal/mol): -2009.8222207221