Molecule SMILES: O1N=CC=C2C=NC=C12
Rotational constants A, B, C (GHz): 4.06889, 1.68046, 1.18928
Dipole moment mu (Debye): 3.5634
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.1082
HOMO-LUMO gap (Hartree): 0.11
Electronic spatial extent r2 (Bohr^2): 933.5265
Zero-point vibrational energy (Hartree): 0.09169
Internal energy at 0 K (Hartree): -415.586666
Internal energy at 298.15 K (Hartree): -415.580674
Enthalpy at 298.15 K (Hartree): -415.57973
Free energy at 298.15 K (Hartree): -415.616957
Heat capacity at 298.15 K (cal/mol K): 23.821
Atomization energy at 0 K (kcal/mol): -1426.102681269
Atomization energy at 298.15 K (kcal/mol): -1433.8975980671
Atomization enthalpy at 298.15 K (kcal/mol): -1441.008530055
Atomization free energy at 298.15 K (kcal/mol): -1335.352329689