Molecule SMILES: C1C2CC3CC2C1CO3
Rotational constants A, B, C (GHz): 2.33136, 2.20342, 1.79286
Dipole moment mu (Debye): 1.4606
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 906.8718
Zero-point vibrational energy (Hartree): 0.187488
Internal energy at 0 K (Hartree): -387.101639
Internal energy at 298.15 K (Hartree): -387.09516
Enthalpy at 298.15 K (Hartree): -387.094216
Free energy at 298.15 K (Hartree): -387.131994
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -2045.433356472
Atomization energy at 298.15 K (kcal/mol): -2060.0323533571
Atomization enthalpy at 298.15 K (kcal/mol): -2071.887253385
Atomization free energy at 298.15 K (kcal/mol): -1901.8555322181