Molecule SMILES: CC1OCC23CC12CO3
Rotational constants A, B, C (GHz): 2.94367, 1.6236, 1.36696
Dipole moment mu (Debye): 1.3277
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1007.3889
Zero-point vibrational energy (Hartree): 0.15998
Internal energy at 0 K (Hartree): -422.972383
Internal energy at 298.15 K (Hartree): -422.96479
Enthalpy at 298.15 K (Hartree): -422.963846
Free energy at 298.15 K (Hartree): -423.004028
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1827.9908203191
Atomization energy at 298.15 K (kcal/mol): -1840.113039181
Atomization enthalpy at 298.15 K (kcal/mol): -1850.781947199
Atomization free energy at 298.15 K (kcal/mol): -1698.337420775