Molecule SMILES: CCC12CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.39958, 1.33427, 1.28629
Dipole moment mu (Debye): 1.4946
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1108.0764
Zero-point vibrational energy (Hartree): 0.184936
Internal energy at 0 K (Hartree): -387.098202
Internal energy at 298.15 K (Hartree): -387.090584
Enthalpy at 298.15 K (Hartree): -387.08964
Free energy at 298.15 K (Hartree): -387.130256
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -2043.2766080391
Atomization energy at 298.15 K (kcal/mol): -2057.1608721731
Atomization enthalpy at 298.15 K (kcal/mol): -2069.015772201
Atomization free energy at 298.15 K (kcal/mol): -1900.764921576