Molecule SMILES: C1C2CC3CC1C(O2)O3
Rotational constants A, B, C (GHz): 2.53598, 2.16179, 2.0602
Dipole moment mu (Debye): 2.455
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 832.6428
Zero-point vibrational energy (Hartree): 0.165151
Internal energy at 0 K (Hartree): -423.061691
Internal energy at 298.15 K (Hartree): -423.055949
Enthalpy at 298.15 K (Hartree): -423.055005
Free energy at 298.15 K (Hartree): -423.091389
Heat capacity at 298.15 K (cal/mol K): 25.752
Atomization energy at 0 K (kcal/mol): -1884.0323940911
Atomization energy at 298.15 K (kcal/mol): -1897.3161321121
Atomization enthalpy at 298.15 K (kcal/mol): -1907.98504013
Atomization free energy at 298.15 K (kcal/mol): -1753.1572345241