Molecule SMILES: CC1C(C)C2(C)OCC12
Rotational constants A, B, C (GHz): 2.23204, 1.60099, 1.30651
Dipole moment mu (Debye): 1.6278
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1142.8325
Zero-point vibrational energy (Hartree): 0.204913
Internal energy at 0 K (Hartree): -388.27238
Internal energy at 298.15 K (Hartree): -388.262902
Enthalpy at 298.15 K (Hartree): -388.261957
Free energy at 298.15 K (Hartree): -388.306236
Heat capacity at 298.15 K (cal/mol K): 36.546
Atomization energy at 0 K (kcal/mol): -2152.2322507271
Atomization energy at 298.15 K (kcal/mol): -2166.7264536091
Atomization enthalpy at 298.15 K (kcal/mol): -2179.766718138
Atomization free energy at 298.15 K (kcal/mol): -1997.4803737101