Molecule SMILES: c1cc(n2c1C=CC2)N
Rotational constants A, B, C (GHz): 3.16439, 1.72335, 1.12636
Dipole moment mu (Debye): 2.0005
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.163
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.1624
Electronic spatial extent r2 (Bohr^2): 1040.3132
Zero-point vibrational energy (Hartree): 0.139207
Internal energy at 0 K (Hartree): -380.913579
Internal energy at 298.15 K (Hartree): -380.906208
Enthalpy at 298.15 K (Hartree): -380.905264
Free energy at 298.15 K (Hartree): -380.945114
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1767.2341439211
Atomization energy at 298.15 K (kcal/mol): -1777.7185642931
Atomization enthalpy at 298.15 K (kcal/mol): -1787.201480301
Atomization free energy at 298.15 K (kcal/mol): -1650.778513665