Molecule SMILES: CC(C)C1(C)C2COC12
Rotational constants A, B, C (GHz): 2.36514, 1.33694, 1.23754
Dipole moment mu (Debye): 1.541
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1204.1394
Zero-point vibrational energy (Hartree): 0.204273
Internal energy at 0 K (Hartree): -388.252584
Internal energy at 298.15 K (Hartree): -388.242897
Enthalpy at 298.15 K (Hartree): -388.241952
Free energy at 298.15 K (Hartree): -388.286818
Heat capacity at 298.15 K (cal/mol K): 37.204
Atomization energy at 0 K (kcal/mol): -2139.8100825631
Atomization energy at 298.15 K (kcal/mol): -2154.1731360641
Atomization enthalpy at 298.15 K (kcal/mol): -2167.213400593
Atomization free energy at 298.15 K (kcal/mol): -1985.2954039481