Molecule SMILES: CC1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 5.59094, 1.77555, 1.61638
Dipole moment mu (Debye): 0.2207
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 849.0293
Zero-point vibrational energy (Hartree): 0.155537
Internal energy at 0 K (Hartree): -310.613214
Internal energy at 298.15 K (Hartree): -310.606902
Enthalpy at 298.15 K (Hartree): -310.605958
Free energy at 298.15 K (Hartree): -310.643147
Heat capacity at 298.15 K (cal/mol K): 26.393
Atomization energy at 0 K (kcal/mol): -1779.8087967721
Atomization energy at 298.15 K (kcal/mol): -1791.846929428
Atomization enthalpy at 298.15 K (kcal/mol): -1801.92346895
Atomization free energy at 298.15 K (kcal/mol): -1658.720267569