Molecule SMILES: CC12CC3(CCCC13)O2
Rotational constants A, B, C (GHz): 3.40493, 1.42687, 1.23298
Dipole moment mu (Debye): 1.9684
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1103.6623
Zero-point vibrational energy (Hartree): 0.183208
Internal energy at 0 K (Hartree): -387.02199
Internal energy at 298.15 K (Hartree): -387.013993
Enthalpy at 298.15 K (Hartree): -387.013049
Free energy at 298.15 K (Hartree): -387.054259
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1995.4528921311
Atomization energy at 298.15 K (kcal/mol): -2009.0993303541
Atomization enthalpy at 298.15 K (kcal/mol): -2020.954230382
Atomization free energy at 298.15 K (kcal/mol): -1853.0761201031