Molecule SMILES: CCC1(CC1(C)C)OC
Rotational constants A, B, C (GHz): 2.07057, 1.37195, 1.04666
Dipole moment mu (Debye): 1.0863
Isotropic polarizability alpha (Bohr^3): 89.46
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1335.4353
Zero-point vibrational energy (Hartree): 0.225843
Internal energy at 0 K (Hartree): -389.479543
Internal energy at 298.15 K (Hartree): -389.468354
Enthalpy at 298.15 K (Hartree): -389.46741
Free energy at 298.15 K (Hartree): -389.514979
Heat capacity at 298.15 K (cal/mol K): 41.858
Atomization energy at 0 K (kcal/mol): -2281.88627778
Atomization energy at 298.15 K (kcal/mol): -2297.0839182511
Atomization enthalpy at 298.15 K (kcal/mol): -2311.310802299
Atomization free energy at 298.15 K (kcal/mol): -2114.7549032111