Molecule SMILES: C1C2CC=C3CC=CC123
Rotational constants A, B, C (GHz): 3.11587, 1.76032, 1.29494
Dipole moment mu (Debye): 0.1671
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1007.3544
Zero-point vibrational energy (Hartree): 0.162009
Internal energy at 0 K (Hartree): -348.761295
Internal energy at 298.15 K (Hartree): -348.754459
Enthalpy at 298.15 K (Hartree): -348.753515
Free energy at 298.15 K (Hartree): -348.792052
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1968.8829060531
Atomization energy at 298.15 K (kcal/mol): -1981.4814042461
Atomization enthalpy at 298.15 K (kcal/mol): -1992.150312264
Atomization free energy at 298.15 K (kcal/mol): -1839.1843258611