Molecule SMILES: Cn1c(c(nn1)CO)N
Rotational constants A, B, C (GHz): 3.07575, 1.31888, 0.96347
Dipole moment mu (Debye): 4.5012
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1196.7383
Zero-point vibrational energy (Hartree): 0.137004
Internal energy at 0 K (Hartree): -451.319377
Internal energy at 298.15 K (Hartree): -451.310362
Enthalpy at 298.15 K (Hartree): -451.309417
Free energy at 298.15 K (Hartree): -451.353183
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1587.649225738
Atomization energy at 298.15 K (kcal/mol): -1597.100138787
Atomization enthalpy at 298.15 K (kcal/mol): -1606.582427286
Atomization free energy at 298.15 K (kcal/mol): -1471.746430911