Molecule SMILES: C1C23CC=CC12C=CC3
Rotational constants A, B, C (GHz): 3.13473, 1.77271, 1.50752
Dipole moment mu (Debye): 0.2719
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 946.0142
Zero-point vibrational energy (Hartree): 0.162159
Internal energy at 0 K (Hartree): -348.758801
Internal energy at 298.15 K (Hartree): -348.752111
Enthalpy at 298.15 K (Hartree): -348.751166
Free energy at 298.15 K (Hartree): -348.7893
Heat capacity at 298.15 K (cal/mol K): 28.781
Atomization energy at 0 K (kcal/mol): -1967.317898607
Atomization energy at 298.15 K (kcal/mol): -1980.0080131141
Atomization enthalpy at 298.15 K (kcal/mol): -1990.676293623
Atomization free energy at 298.15 K (kcal/mol): -1837.4574210931