Molecule SMILES: C1CC12CC3(C2)CO3
Rotational constants A, B, C (GHz): 5.70819, 1.2927, 1.27794
Dipole moment mu (Debye): 1.7668
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1016.4587
Zero-point vibrational energy (Hartree): 0.153314
Internal energy at 0 K (Hartree): -347.755556
Internal energy at 298.15 K (Hartree): -347.748241
Enthalpy at 298.15 K (Hartree): -347.747297
Free energy at 298.15 K (Hartree): -347.787275
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1732.4538300871
Atomization energy at 298.15 K (kcal/mol): -1743.8619437071
Atomization enthalpy at 298.15 K (kcal/mol): -1753.938483229
Atomization free energy at 298.15 K (kcal/mol): -1612.2300082861