Molecule SMILES: O1N=CC=C2C=CN=C12
Rotational constants A, B, C (GHz): 4.00716, 1.74472, 1.2155
Dipole moment mu (Debye): 4.2888
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0991
HOMO-LUMO gap (Hartree): 0.1364
Electronic spatial extent r2 (Bohr^2): 920.9387
Zero-point vibrational energy (Hartree): 0.092237
Internal energy at 0 K (Hartree): -415.605846
Internal energy at 298.15 K (Hartree): -415.599967
Enthalpy at 298.15 K (Hartree): -415.599022
Free energy at 298.15 K (Hartree): -415.635993
Heat capacity at 298.15 K (cal/mol K): 23.492
Atomization energy at 0 K (kcal/mol): -1438.138303889
Atomization energy at 298.15 K (kcal/mol): -1446.004129204
Atomization enthalpy at 298.15 K (kcal/mol): -1453.114433683
Atomization free energy at 298.15 K (kcal/mol): -1347.297591013