Molecule SMILES: CC12OC3(C)C1C(O)C23
Rotational constants A, B, C (GHz): 2.50395, 1.74052, 1.19452
Dipole moment mu (Debye): 2.299
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1075.5044
Zero-point vibrational energy (Hartree): 0.156774
Internal energy at 0 K (Hartree): -422.947708
Internal energy at 298.15 K (Hartree): -422.939079
Enthalpy at 298.15 K (Hartree): -422.938135
Free energy at 298.15 K (Hartree): -422.980221
Heat capacity at 298.15 K (cal/mol K): 33.795
Atomization energy at 0 K (kcal/mol): -1812.507035744
Atomization energy at 298.15 K (kcal/mol): -1823.979155282
Atomization enthalpy at 298.15 K (kcal/mol): -1834.6480633
Atomization free energy at 298.15 K (kcal/mol): -1683.398314012