Molecule SMILES: c1c2conc2cnn1
Rotational constants A, B, C (GHz): 4.23623, 1.64931, 1.18712
Dipole moment mu (Debye): 3.5566
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0945
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 915.2286
Zero-point vibrational energy (Hartree): 0.080567
Internal energy at 0 K (Hartree): -431.644971
Internal energy at 298.15 K (Hartree): -431.639235
Enthalpy at 298.15 K (Hartree): -431.638291
Free energy at 298.15 K (Hartree): -431.675128
Heat capacity at 298.15 K (cal/mol K): 22.355
Atomization energy at 0 K (kcal/mol): -1314.08542217
Atomization energy at 298.15 K (kcal/mol): -1321.151801019
Atomization enthalpy at 298.15 K (kcal/mol): -1327.669737002
Atomization free energy at 298.15 K (kcal/mol): -1229.628358351