Molecule SMILES: O=CC12C=CC3C1CC23
Rotational constants A, B, C (GHz): 2.95779, 1.77906, 1.27663
Dipole moment mu (Debye): 2.9641
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 976.0202
Zero-point vibrational energy (Hartree): 0.136683
Internal energy at 0 K (Hartree): -384.639032
Internal energy at 298.15 K (Hartree): -384.632159
Enthalpy at 298.15 K (Hartree): -384.631214
Free energy at 298.15 K (Hartree): -384.670303
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1755.828540337
Atomization energy at 298.15 K (kcal/mol): -1766.6260877
Atomization enthalpy at 298.15 K (kcal/mol): -1776.108376199
Atomization free energy at 298.15 K (kcal/mol): -1639.5674378711