Molecule SMILES: CC12C3CC(O)C1OC23
Rotational constants A, B, C (GHz): 2.39868, 1.75297, 1.47825
Dipole moment mu (Debye): 2.5401
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 991.1444
Zero-point vibrational energy (Hartree): 0.15978
Internal energy at 0 K (Hartree): -422.993453
Internal energy at 298.15 K (Hartree): -422.98554
Enthalpy at 298.15 K (Hartree): -422.984596
Free energy at 298.15 K (Hartree): -423.02554
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1841.2124349491
Atomization energy at 298.15 K (kcal/mol): -1853.1338509311
Atomization enthalpy at 298.15 K (kcal/mol): -1863.8027589491
Atomization free energy at 298.15 K (kcal/mol): -1711.836394383