Molecule SMILES: CC1OC2CC1(C)CO2
Rotational constants A, B, C (GHz): 2.36205, 1.88918, 1.3719
Dipole moment mu (Debye): 2.5397
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1028.4323
Zero-point vibrational energy (Hartree): 0.18391
Internal energy at 0 K (Hartree): -424.246862
Internal energy at 298.15 K (Hartree): -424.238827
Enthalpy at 298.15 K (Hartree): -424.237882
Free energy at 298.15 K (Hartree): -424.27878
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1999.8862432161
Atomization energy at 298.15 K (kcal/mol): -2013.5082085881
Atomization enthalpy at 298.15 K (kcal/mol): -2025.362481107
Atomization free energy at 298.15 K (kcal/mol): -1857.0331918571