Molecule SMILES: CC12CCOCC1CO2
Rotational constants A, B, C (GHz): 2.49403, 1.63715, 1.30479
Dipole moment mu (Debye): 0.9734
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1071.0806
Zero-point vibrational energy (Hartree): 0.18419
Internal energy at 0 K (Hartree): -424.21801
Internal energy at 298.15 K (Hartree): -424.209897
Enthalpy at 298.15 K (Hartree): -424.208953
Free energy at 298.15 K (Hartree): -424.25048
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1981.7813535481
Atomization energy at 298.15 K (kcal/mol): -1995.354373218
Atomization enthalpy at 298.15 K (kcal/mol): -2007.2092732461
Atomization free energy at 298.15 K (kcal/mol): -1839.274687157