Molecule SMILES: CC1=CC(C)=NOC1=N
Rotational constants A, B, C (GHz): 3.02019, 1.39115, 0.96373
Dipole moment mu (Debye): 3.486
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1205.8379
Zero-point vibrational energy (Hartree): 0.13511
Internal energy at 0 K (Hartree): -418.011759
Internal energy at 298.15 K (Hartree): -418.00319
Enthalpy at 298.15 K (Hartree): -418.002245
Free energy at 298.15 K (Hartree): -418.0449
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1692.167124778
Atomization energy at 298.15 K (kcal/mol): -1701.8991618591
Atomization enthalpy at 298.15 K (kcal/mol): -1711.3814503581
Atomization free energy at 298.15 K (kcal/mol): -1576.463250304