Molecule SMILES: C1C23CCCOC12CO3
Rotational constants A, B, C (GHz): 2.7168, 1.78641, 1.49097
Dipole moment mu (Debye): 1.7218
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 960.7425
Zero-point vibrational energy (Hartree): 0.160838
Internal energy at 0 K (Hartree): -422.976599
Internal energy at 298.15 K (Hartree): -422.96936
Enthalpy at 298.15 K (Hartree): -422.968416
Free energy at 298.15 K (Hartree): -423.007985
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1830.6363982631
Atomization energy at 298.15 K (kcal/mol): -1842.9807553111
Atomization enthalpy at 298.15 K (kcal/mol): -1853.649663329
Atomization free energy at 298.15 K (kcal/mol): -1700.8204738881