Molecule SMILES: CC12CC3(CC3)C1CO2
Rotational constants A, B, C (GHz): 3.05408, 1.38898, 1.16896
Dipole moment mu (Debye): 1.6028
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1146.4896
Zero-point vibrational energy (Hartree): 0.182021
Internal energy at 0 K (Hartree): -387.05002
Internal energy at 298.15 K (Hartree): -387.041606
Enthalpy at 298.15 K (Hartree): -387.040662
Free energy at 298.15 K (Hartree): -387.082817
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -2013.0419694011
Atomization energy at 298.15 K (kcal/mol): -2026.4267363711
Atomization enthalpy at 298.15 K (kcal/mol): -2038.281636399
Atomization free energy at 298.15 K (kcal/mol): -1870.9965221251