Molecule SMILES: CC1OC2(C)CC(O)C12
Rotational constants A, B, C (GHz): 2.23106, 1.67757, 1.15321
Dipole moment mu (Debye): 0.6967
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1141.6921
Zero-point vibrational energy (Hartree): 0.181117
Internal energy at 0 K (Hartree): -424.200462
Internal energy at 298.15 K (Hartree): -424.191276
Enthalpy at 298.15 K (Hartree): -424.190332
Free energy at 298.15 K (Hartree): -424.233895
Heat capacity at 298.15 K (cal/mol K): 35.565
Atomization energy at 0 K (kcal/mol): -1970.7698256161
Atomization energy at 298.15 K (kcal/mol): -1983.6695281291
Atomization enthalpy at 298.15 K (kcal/mol): -1995.524428157
Atomization free energy at 298.15 K (kcal/mol): -1828.867450392