Molecule SMILES: CC(C)C1(C)COC1C
Rotational constants A, B, C (GHz): 2.04345, 1.37494, 1.20836
Dipole moment mu (Debye): 1.7034
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1261.8808
Zero-point vibrational energy (Hartree): 0.227361
Internal energy at 0 K (Hartree): -389.48088
Internal energy at 298.15 K (Hartree): -389.470434
Enthalpy at 298.15 K (Hartree): -389.46949
Free energy at 298.15 K (Hartree): -389.515363
Heat capacity at 298.15 K (cal/mol K): 40.238
Atomization energy at 0 K (kcal/mol): -2282.7252573131
Atomization energy at 298.15 K (kcal/mol): -2298.3891369711
Atomization enthalpy at 298.15 K (kcal/mol): -2312.616021019
Atomization free energy at 298.15 K (kcal/mol): -2114.9958666671