Molecule SMILES: O=C1C=CC2CN2C=C1
Rotational constants A, B, C (GHz): 3.35891, 1.46206, 1.07429
Dipole moment mu (Debye): 4.2831
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1076.3409
Zero-point vibrational energy (Hartree): 0.126256
Internal energy at 0 K (Hartree): -400.742353
Internal energy at 298.15 K (Hartree): -400.735165
Enthalpy at 298.15 K (Hartree): -400.734221
Free energy at 298.15 K (Hartree): -400.774142
Heat capacity at 298.15 K (cal/mol K): 27.877
Atomization energy at 0 K (kcal/mol): -1672.059226382
Atomization energy at 298.15 K (kcal/mol): -1681.7699281571
Atomization enthalpy at 298.15 K (kcal/mol): -1690.65984816
Atomization free energy at 298.15 K (kcal/mol): -1562.5005475451