Molecule SMILES: CC12CC3C(CC13)CO2
Rotational constants A, B, C (GHz): 2.68903, 1.82194, 1.67411
Dipole moment mu (Debye): 1.224
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 954.9319
Zero-point vibrational energy (Hartree): 0.184858
Internal energy at 0 K (Hartree): -387.071193
Internal energy at 298.15 K (Hartree): -387.064042
Enthalpy at 298.15 K (Hartree): -387.063097
Free energy at 298.15 K (Hartree): -387.102043
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -2026.3282174581
Atomization energy at 298.15 K (kcal/mol): -2040.5055282951
Atomization enthalpy at 298.15 K (kcal/mol): -2052.359800814
Atomization free energy at 298.15 K (kcal/mol): -1883.0610101591