Molecule SMILES: C1NC1C1=CC=CN1
Rotational constants A, B, C (GHz): 5.96203, 1.39996, 1.22521
Dipole moment mu (Debye): 3.2071
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 981.4739
Zero-point vibrational energy (Hartree): 0.133388
Internal energy at 0 K (Hartree): -342.789384
Internal energy at 298.15 K (Hartree): -342.782445
Enthalpy at 298.15 K (Hartree): -342.781501
Free energy at 298.15 K (Hartree): -342.821102
Heat capacity at 298.15 K (cal/mol K): 26.365
Atomization energy at 0 K (kcal/mol): -1593.148714614
Atomization energy at 298.15 K (kcal/mol): -1603.015038621
Atomization enthalpy at 298.15 K (kcal/mol): -1611.905586133
Atomization free energy at 298.15 K (kcal/mol): -1485.93503691