Molecule SMILES: CC1C(O)C2C3OC3C12
Rotational constants A, B, C (GHz): 2.39811, 1.83992, 1.59146
Dipole moment mu (Debye): 2.7718
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 952.0754
Zero-point vibrational energy (Hartree): 0.159664
Internal energy at 0 K (Hartree): -422.961206
Internal energy at 298.15 K (Hartree): -422.95355
Enthalpy at 298.15 K (Hartree): -422.952606
Free energy at 298.15 K (Hartree): -422.992892
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1820.9771522261
Atomization energy at 298.15 K (kcal/mol): -1833.059838021
Atomization enthalpy at 298.15 K (kcal/mol): -1843.728746039
Atomization free energy at 298.15 K (kcal/mol): -1691.349480551