Molecule SMILES: C1CC12C3(COC3)CO2
Rotational constants A, B, C (GHz): 2.74404, 1.44104, 1.21216
Dipole moment mu (Debye): 0.224
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1092.9806
Zero-point vibrational energy (Hartree): 0.158587
Internal energy at 0 K (Hartree): -422.961266
Internal energy at 298.15 K (Hartree): -422.953091
Enthalpy at 298.15 K (Hartree): -422.952147
Free energy at 298.15 K (Hartree): -422.994694
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1821.0148027661
Atomization energy at 298.15 K (kcal/mol): -1832.77181139
Atomization enthalpy at 298.15 K (kcal/mol): -1843.440719408
Atomization free energy at 298.15 K (kcal/mol): -1692.480251769