Molecule SMILES: c1cncc2c1[nH]nc2
Rotational constants A, B, C (GHz): 4.1431, 1.64074, 1.1753
Dipole moment mu (Debye): 2.16
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 953.4611
Zero-point vibrational energy (Hartree): 0.106591
Internal energy at 0 K (Hartree): -395.797958
Internal energy at 298.15 K (Hartree): -395.792018
Enthalpy at 298.15 K (Hartree): -395.791074
Free energy at 298.15 K (Hartree): -395.828122
Heat capacity at 298.15 K (cal/mol K): 23.909
Atomization energy at 0 K (kcal/mol): -1546.419374402
Atomization energy at 298.15 K (kcal/mol): -1555.135474412
Atomization enthalpy at 298.15 K (kcal/mol): -1562.839402405
Atomization free energy at 298.15 K (kcal/mol): -1448.851765046