Molecule SMILES: Cc1cn2c(n1)[nH]nn2
Rotational constants A, B, C (GHz): 5.52974, 1.31981, 1.07258
Dipole moment mu (Debye): 1.0077
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1052.1446
Zero-point vibrational energy (Hartree): 0.103387
Internal energy at 0 K (Hartree): -429.038807
Internal energy at 298.15 K (Hartree): -429.031846
Enthalpy at 298.15 K (Hartree): -429.030901
Free energy at 298.15 K (Hartree): -429.070208
Heat capacity at 298.15 K (cal/mol K): 26.219
Atomization energy at 0 K (kcal/mol): -1400.003326941
Atomization energy at 298.15 K (kcal/mol): -1408.077485244
Atomization enthalpy at 298.15 K (kcal/mol): -1415.780785728
Atomization free energy at 298.15 K (kcal/mol): -1302.59573238