Molecule SMILES: CC1C(CCO)C1(C)O
Rotational constants A, B, C (GHz): 2.57049, 0.85946, 0.79118
Dipole moment mu (Debye): 1.713
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1586.1711
Zero-point vibrational energy (Hartree): 0.202626
Internal energy at 0 K (Hartree): -425.409258
Internal energy at 298.15 K (Hartree): -425.398036
Enthalpy at 298.15 K (Hartree): -425.397092
Free energy at 298.15 K (Hartree): -425.44565
Heat capacity at 298.15 K (cal/mol K): 40.847
Atomization energy at 0 K (kcal/mol): -2101.4485748661
Atomization energy at 298.15 K (kcal/mol): -2114.8477745431
Atomization enthalpy at 298.15 K (kcal/mol): -2127.888666581
Atomization free energy at 298.15 K (kcal/mol): -1948.0320370011