Molecule SMILES: O1C=CC=CC=CN=C1
Rotational constants A, B, C (GHz): 2.19132, 1.99244, 1.19394
Dipole moment mu (Debye): 1.1767
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1025.8303
Zero-point vibrational energy (Hartree): 0.125352
Internal energy at 0 K (Hartree): -400.739895
Internal energy at 298.15 K (Hartree): -400.732292
Enthalpy at 298.15 K (Hartree): -400.731347
Free energy at 298.15 K (Hartree): -400.772136
Heat capacity at 298.15 K (cal/mol K): 28.821
Atomization energy at 0 K (kcal/mol): -1670.5168092601
Atomization energy at 298.15 K (kcal/mol): -1679.9670948001
Atomization enthalpy at 298.15 K (kcal/mol): -1688.856387294
Atomization free energy at 298.15 K (kcal/mol): -1561.241764491