Molecule SMILES: CC12CC3(CC=CC13)O2
Rotational constants A, B, C (GHz): 3.65418, 1.49255, 1.29531
Dipole moment mu (Debye): 1.8341
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1033.5638
Zero-point vibrational energy (Hartree): 0.159269
Internal energy at 0 K (Hartree): -385.808213
Internal energy at 298.15 K (Hartree): -385.800814
Enthalpy at 298.15 K (Hartree): -385.79987
Free energy at 298.15 K (Hartree): -385.839428
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1861.6485205521
Atomization energy at 298.15 K (kcal/mol): -1873.8931036691
Atomization enthalpy at 298.15 K (kcal/mol): -1884.562011687
Atomization free energy at 298.15 K (kcal/mol): -1731.9813158101