Molecule SMILES: Cc1conc1C
Rotational constants A, B, C (GHz): 3.63878, 3.24223, 1.75178
Dipole moment mu (Debye): 3.228
Isotropic polarizability alpha (Bohr^3): 58.85
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 704.7065
Zero-point vibrational energy (Hartree): 0.113283
Internal energy at 0 K (Hartree): -324.586663
Internal energy at 298.15 K (Hartree): -324.579808
Enthalpy at 298.15 K (Hartree): -324.578864
Free energy at 298.15 K (Hartree): -324.617459
Heat capacity at 298.15 K (cal/mol K): 24.335
Atomization energy at 0 K (kcal/mol): -1382.058452068
Atomization energy at 298.15 K (kcal/mol): -1390.199753834
Atomization enthalpy at 298.15 K (kcal/mol): -1397.904936845
Atomization free energy at 298.15 K (kcal/mol): -1290.130893604