Molecule SMILES: C1C23CCC12COCC3
Rotational constants A, B, C (GHz): 2.76634, 1.6768, 1.40556
Dipole moment mu (Debye): 0.9773
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1022.3012
Zero-point vibrational energy (Hartree): 0.185533
Internal energy at 0 K (Hartree): -387.064646
Internal energy at 298.15 K (Hartree): -387.057271
Enthalpy at 298.15 K (Hartree): -387.056327
Free energy at 298.15 K (Hartree): -387.096044
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -2022.219916035
Atomization energy at 298.15 K (kcal/mol): -2036.2566648561
Atomization enthalpy at 298.15 K (kcal/mol): -2048.111564884
Atomization free energy at 298.15 K (kcal/mol): -1879.2965836681