Molecule SMILES: CC1C2OCC1(C)CO2
Rotational constants A, B, C (GHz): 2.11203, 1.94456, 1.53358
Dipole moment mu (Debye): 2.5793
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1007.4555
Zero-point vibrational energy (Hartree): 0.183892
Internal energy at 0 K (Hartree): -424.242919
Internal energy at 298.15 K (Hartree): -424.234717
Enthalpy at 298.15 K (Hartree): -424.233773
Free energy at 298.15 K (Hartree): -424.275053
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1997.411975229
Atomization energy at 298.15 K (kcal/mol): -2010.929146598
Atomization enthalpy at 298.15 K (kcal/mol): -2022.784046626
Atomization free energy at 298.15 K (kcal/mol): -1854.694465814