Molecule SMILES: CCC12OCC3CC1C23
Rotational constants A, B, C (GHz): 3.22823, 1.42729, 1.25116
Dipole moment mu (Debye): 1.4234
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1108.3385
Zero-point vibrational energy (Hartree): 0.183901
Internal energy at 0 K (Hartree): -387.069145
Internal energy at 298.15 K (Hartree): -387.061248
Enthalpy at 298.15 K (Hartree): -387.060304
Free energy at 298.15 K (Hartree): -387.101379
Heat capacity at 298.15 K (cal/mol K): 31.669
Atomization energy at 0 K (kcal/mol): -2025.043079026
Atomization energy at 298.15 K (kcal/mol): -2038.752268149
Atomization enthalpy at 298.15 K (kcal/mol): -2050.607168177
Atomization free energy at 298.15 K (kcal/mol): -1882.644344183