Molecule SMILES: CC(C)OC1(C)CC1C
Rotational constants A, B, C (GHz): 2.32247, 1.144, 0.9245
Dipole moment mu (Debye): 0.9799
Isotropic polarizability alpha (Bohr^3): 90.11
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1450.2264
Zero-point vibrational energy (Hartree): 0.225138
Internal energy at 0 K (Hartree): -389.487559
Internal energy at 298.15 K (Hartree): -389.476274
Enthalpy at 298.15 K (Hartree): -389.47533
Free energy at 298.15 K (Hartree): -389.52398
Heat capacity at 298.15 K (cal/mol K): 41.949
Atomization energy at 0 K (kcal/mol): -2286.916389924
Atomization energy at 298.15 K (kcal/mol): -2302.053789531
Atomization enthalpy at 298.15 K (kcal/mol): -2316.280673579
Atomization free energy at 298.15 K (kcal/mol): -2120.40311172