Molecule SMILES: C1C=CC2CC=CC12
Rotational constants A, B, C (GHz): 3.74651, 2.20495, 1.6527
Dipole moment mu (Debye): 0.1447
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 823.9441
Zero-point vibrational energy (Hartree): 0.157143
Internal energy at 0 K (Hartree): -310.696154
Internal energy at 298.15 K (Hartree): -310.689815
Enthalpy at 298.15 K (Hartree): -310.688871
Free energy at 298.15 K (Hartree): -310.726622
Heat capacity at 298.15 K (cal/mol K): 25.679
Atomization energy at 0 K (kcal/mol): -1831.854393232
Atomization energy at 298.15 K (kcal/mol): -1843.8755831451
Atomization enthalpy at 298.15 K (kcal/mol): -1853.952122667
Atomization free energy at 298.15 K (kcal/mol): -1711.1015813441