Molecule SMILES: CCC1=CC=NOC1=N
Rotational constants A, B, C (GHz): 2.89837, 1.40868, 1.0227
Dipole moment mu (Debye): 3.065
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1162.11
Zero-point vibrational energy (Hartree): 0.136363
Internal energy at 0 K (Hartree): -418.000945
Internal energy at 298.15 K (Hartree): -417.992736
Enthalpy at 298.15 K (Hartree): -417.991791
Free energy at 298.15 K (Hartree): -418.034042
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1685.381242452
Atomization energy at 298.15 K (kcal/mol): -1695.339182773
Atomization enthalpy at 298.15 K (kcal/mol): -1704.821471272
Atomization free energy at 298.15 K (kcal/mol): -1569.6497575821