Molecule SMILES: C1C2CC3CC1C2CO3
Rotational constants A, B, C (GHz): 2.66677, 1.89194, 1.81255
Dipole moment mu (Debye): 1.4464
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 913.052
Zero-point vibrational energy (Hartree): 0.187847
Internal energy at 0 K (Hartree): -387.100821
Internal energy at 298.15 K (Hartree): -387.094352
Enthalpy at 298.15 K (Hartree): -387.093408
Free energy at 298.15 K (Hartree): -387.131206
Heat capacity at 298.15 K (cal/mol K): 28.166
Atomization energy at 0 K (kcal/mol): -2044.9200541101
Atomization energy at 298.15 K (kcal/mol): -2059.5253260851
Atomization enthalpy at 298.15 K (kcal/mol): -2071.380226113
Atomization free energy at 298.15 K (kcal/mol): -1901.3610551261