Molecule SMILES: CNc1ccco1
Rotational constants A, B, C (GHz): 7.31556, 2.06921, 1.66088
Dipole moment mu (Debye): 1.5031
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 737.9509
Zero-point vibrational energy (Hartree): 0.114677
Internal energy at 0 K (Hartree): -324.594534
Internal energy at 298.15 K (Hartree): -324.587887
Enthalpy at 298.15 K (Hartree): -324.586943
Free energy at 298.15 K (Hartree): -324.625443
Heat capacity at 298.15 K (cal/mol K): 24.03
Atomization energy at 0 K (kcal/mol): -1386.997575407
Atomization energy at 298.15 K (kcal/mol): -1395.2693990451
Atomization enthalpy at 298.15 K (kcal/mol): -1402.974582056
Atomization free energy at 298.15 K (kcal/mol): -1295.14092546