Molecule SMILES: C1CC11C2CC1OCO2
Rotational constants A, B, C (GHz): 2.79345, 1.64466, 1.5674
Dipole moment mu (Debye): 1.7842
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 962.6303
Zero-point vibrational energy (Hartree): 0.161173
Internal energy at 0 K (Hartree): -422.982049
Internal energy at 298.15 K (Hartree): -422.974882
Enthalpy at 298.15 K (Hartree): -422.973938
Free energy at 298.15 K (Hartree): -423.013263
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1834.0563223131
Atomization energy at 298.15 K (kcal/mol): -1846.4458600091
Atomization enthalpy at 298.15 K (kcal/mol): -1857.114768027
Atomization free energy at 298.15 K (kcal/mol): -1704.1324663901