Molecule SMILES: C1C2C3C2N2C4C2C3C14
Rotational constants A, B, C (GHz): 3.01319, 2.41226, 2.05259
Dipole moment mu (Debye): 1.5381
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 776.7651
Zero-point vibrational energy (Hartree): 0.15271
Internal energy at 0 K (Hartree): -364.77269
Internal energy at 298.15 K (Hartree): -364.767405
Enthalpy at 298.15 K (Hartree): -364.766461
Free energy at 298.15 K (Hartree): -364.801904
Heat capacity at 298.15 K (cal/mol K): 24.285
Atomization energy at 0 K (kcal/mol): -1827.429199764
Atomization energy at 298.15 K (kcal/mol): -1840.111784163
Atomization enthalpy at 298.15 K (kcal/mol): -1850.187696176
Atomization free energy at 298.15 K (kcal/mol): -1703.139747152