Molecule SMILES: C1C2CC3(CCCO3)C12
Rotational constants A, B, C (GHz): 3.53421, 1.3144, 1.23541
Dipole moment mu (Debye): 1.5749
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1118.7275
Zero-point vibrational energy (Hartree): 0.184383
Internal energy at 0 K (Hartree): -387.072371
Internal energy at 298.15 K (Hartree): -387.064582
Enthalpy at 298.15 K (Hartree): -387.063637
Free energy at 298.15 K (Hartree): -387.104938
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -2027.06742306
Atomization energy at 298.15 K (kcal/mol): -2040.8443831551
Atomization enthalpy at 298.15 K (kcal/mol): -2052.698655674
Atomization free energy at 298.15 K (kcal/mol): -1884.8776487141