Molecule SMILES: C1C2CC3(CO3)CC12
Rotational constants A, B, C (GHz): 4.27271, 1.80512, 1.68553
Dipole moment mu (Debye): 1.8236
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 844.1032
Zero-point vibrational energy (Hartree): 0.155513
Internal energy at 0 K (Hartree): -347.786904
Internal energy at 298.15 K (Hartree): -347.780281
Enthalpy at 298.15 K (Hartree): -347.779337
Free energy at 298.15 K (Hartree): -347.817392
Heat capacity at 298.15 K (cal/mol K): 26.964
Atomization energy at 0 K (kcal/mol): -1752.124982219
Atomization energy at 298.15 K (kcal/mol): -1763.9673320671
Atomization enthalpy at 298.15 K (kcal/mol): -1774.043871589
Atomization free energy at 298.15 K (kcal/mol): -1631.128696839