Molecule SMILES: CCC12OC3CCC1C23
Rotational constants A, B, C (GHz): 3.36744, 1.31107, 1.25041
Dipole moment mu (Debye): 1.4801
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1135.1178
Zero-point vibrational energy (Hartree): 0.183833
Internal energy at 0 K (Hartree): -387.071833
Internal energy at 298.15 K (Hartree): -387.063802
Enthalpy at 298.15 K (Hartree): -387.062858
Free energy at 298.15 K (Hartree): -387.104409
Heat capacity at 298.15 K (cal/mol K): 31.818
Atomization energy at 0 K (kcal/mol): -2026.7298232181
Atomization energy at 298.15 K (kcal/mol): -2040.354926135
Atomization enthalpy at 298.15 K (kcal/mol): -2052.209826163
Atomization free energy at 298.15 K (kcal/mol): -1884.545696453