Molecule SMILES: CC1C2CC1OC(C)O2
Rotational constants A, B, C (GHz): 3.39988, 1.26825, 1.22026
Dipole moment mu (Debye): 1.3335
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1154.7557
Zero-point vibrational energy (Hartree): 0.183039
Internal energy at 0 K (Hartree): -424.214753
Internal energy at 298.15 K (Hartree): -424.206448
Enthalpy at 298.15 K (Hartree): -424.205504
Free energy at 298.15 K (Hartree): -424.247096
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1979.737556735
Atomization energy at 298.15 K (kcal/mol): -1993.1900946771
Atomization enthalpy at 298.15 K (kcal/mol): -2005.0449947051
Atomization free energy at 298.15 K (kcal/mol): -1837.1511967011