Molecule SMILES: CCc1conc1C
Rotational constants A, B, C (GHz): 3.14375, 1.78763, 1.24738
Dipole moment mu (Debye): 3.2243
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 992.9379
Zero-point vibrational energy (Hartree): 0.141919
Internal energy at 0 K (Hartree): -363.873976
Internal energy at 298.15 K (Hartree): -363.865853
Enthalpy at 298.15 K (Hartree): -363.864909
Free energy at 298.15 K (Hartree): -363.906962
Heat capacity at 298.15 K (cal/mol K): 29.121
Atomization energy at 0 K (kcal/mol): -1658.1592745231
Atomization energy at 298.15 K (kcal/mol): -1668.1711806181
Atomization enthalpy at 298.15 K (kcal/mol): -1677.654724135
Atomization free energy at 298.15 K (kcal/mol): -1545.1078805921