Molecule SMILES: CC12CCOCCC1O2
Rotational constants A, B, C (GHz): 2.51503, 1.52072, 1.14233
Dipole moment mu (Debye): 1.763
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1142.7011
Zero-point vibrational energy (Hartree): 0.183332
Internal energy at 0 K (Hartree): -424.218312
Internal energy at 298.15 K (Hartree): -424.209945
Enthalpy at 298.15 K (Hartree): -424.209001
Free energy at 298.15 K (Hartree): -424.2508
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1981.9708612661
Atomization energy at 298.15 K (kcal/mol): -1995.38449365
Atomization enthalpy at 298.15 K (kcal/mol): -2007.239393678
Atomization free energy at 298.15 K (kcal/mol): -1839.4754900371