Molecule SMILES: CC1C(CCO)C1(C)C
Rotational constants A, B, C (GHz): 2.54793, 0.8564, 0.79184
Dipole moment mu (Debye): 1.3067
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1635.9026
Zero-point vibrational energy (Hartree): 0.226309
Internal energy at 0 K (Hartree): -389.483755
Internal energy at 298.15 K (Hartree): -389.47222
Enthalpy at 298.15 K (Hartree): -389.471276
Free energy at 298.15 K (Hartree): -389.52048
Heat capacity at 298.15 K (cal/mol K): 41.98
Atomization energy at 0 K (kcal/mol): -2284.529345688
Atomization energy at 298.15 K (kcal/mol): -2299.5098680451
Atomization enthalpy at 298.15 K (kcal/mol): -2313.736752093
Atomization free energy at 298.15 K (kcal/mol): -2118.2068302201