Molecule SMILES: O=CC1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.57069, 1.32491, 1.1782
Dipole moment mu (Debye): 2.4522
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1038.5433
Zero-point vibrational energy (Hartree): 0.136674
Internal energy at 0 K (Hartree): -384.63698
Internal energy at 298.15 K (Hartree): -384.630084
Enthalpy at 298.15 K (Hartree): -384.62914
Free energy at 298.15 K (Hartree): -384.668505
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1754.540891869
Atomization energy at 298.15 K (kcal/mol): -1765.324006525
Atomization enthalpy at 298.15 K (kcal/mol): -1774.806922533
Atomization free energy at 298.15 K (kcal/mol): -1638.4391766891