Molecule SMILES: C1C2CC=CC3CC12O3
Rotational constants A, B, C (GHz): 2.46269, 2.16977, 1.4536
Dipole moment mu (Debye): 1.8132
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 942.795
Zero-point vibrational energy (Hartree): 0.16163
Internal energy at 0 K (Hartree): -385.835644
Internal energy at 298.15 K (Hartree): -385.828829
Enthalpy at 298.15 K (Hartree): -385.827885
Free energy at 298.15 K (Hartree): -385.866244
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1878.8617199311
Atomization energy at 298.15 K (kcal/mol): -1891.4727683041
Atomization enthalpy at 298.15 K (kcal/mol): -1902.141676322
Atomization free energy at 298.15 K (kcal/mol): -1748.8085971541