Molecule SMILES: C1C2=CC3N=C1N1C3C21
Rotational constants A, B, C (GHz): 2.95646, 2.76033, 2.4116
Dipole moment mu (Debye): 1.369
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.1117
HOMO-LUMO gap (Hartree): 0.105
Electronic spatial extent r2 (Bohr^2): 685.2128
Zero-point vibrational energy (Hartree): 0.114848
Internal energy at 0 K (Hartree): -379.486977
Internal energy at 298.15 K (Hartree): -379.481632
Enthalpy at 298.15 K (Hartree): -379.480688
Free energy at 298.15 K (Hartree): -379.516084
Heat capacity at 298.15 K (cal/mol K): 23.739
Atomization energy at 0 K (kcal/mol): -1499.8801694171
Atomization energy at 298.15 K (kcal/mol): -1509.858817535
Atomization enthalpy at 298.15 K (kcal/mol): -1518.155741533
Atomization free energy at 298.15 K (kcal/mol): -1395.271909081