Molecule SMILES: CC12CC3C1OCC23O
Rotational constants A, B, C (GHz): 2.11851, 1.96305, 1.71761
Dipole moment mu (Debye): 1.254
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 944.3574
Zero-point vibrational energy (Hartree): 0.159472
Internal energy at 0 K (Hartree): -422.986055
Internal energy at 298.15 K (Hartree): -422.978212
Enthalpy at 298.15 K (Hartree): -422.977268
Free energy at 298.15 K (Hartree): -423.017762
Heat capacity at 298.15 K (cal/mol K): 31.492
Atomization energy at 0 K (kcal/mol): -1836.5701233671
Atomization energy at 298.15 K (kcal/mol): -1848.535464979
Atomization enthalpy at 298.15 K (kcal/mol): -1859.204372997
Atomization free energy at 298.15 K (kcal/mol): -1706.9556293811