Molecule SMILES: C1C2NC22C=CC3C2N13
Rotational constants A, B, C (GHz): 2.78556, 2.29428, 1.67465
Dipole moment mu (Debye): 0.5428
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 838.3599
Zero-point vibrational energy (Hartree): 0.139136
Internal energy at 0 K (Hartree): -380.782268
Internal energy at 298.15 K (Hartree): -380.776116
Enthalpy at 298.15 K (Hartree): -380.775172
Free energy at 298.15 K (Hartree): -380.812322
Heat capacity at 298.15 K (cal/mol K): 26.414
Atomization energy at 0 K (kcal/mol): -1684.835309622
Atomization energy at 298.15 K (kcal/mol): -1696.0846634651
Atomization enthalpy at 298.15 K (kcal/mol): -1705.567579473
Atomization free energy at 298.15 K (kcal/mol): -1567.450338537