Molecule SMILES: C1NC1C1=CN=CC=C1
Rotational constants A, B, C (GHz): 4.38786, 1.13036, 0.96013
Dipole moment mu (Debye): 3.6885
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1214.1856
Zero-point vibrational energy (Hartree): 0.139692
Internal energy at 0 K (Hartree): -380.89976
Internal energy at 298.15 K (Hartree): -380.892567
Enthalpy at 298.15 K (Hartree): -380.891623
Free energy at 298.15 K (Hartree): -380.931986
Heat capacity at 298.15 K (cal/mol K): 27.637
Atomization energy at 0 K (kcal/mol): -1758.56259705
Atomization energy at 298.15 K (kcal/mol): -1769.158714024
Atomization enthalpy at 298.15 K (kcal/mol): -1778.641630032
Atomization free energy at 298.15 K (kcal/mol): -1642.540575513