Molecule SMILES: CN1Cc2c(n[nH]n2)C1
Rotational constants A, B, C (GHz): 4.77758, 1.25563, 1.02003
Dipole moment mu (Debye): 0.837
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1136.0824
Zero-point vibrational energy (Hartree): 0.139331
Internal energy at 0 K (Hartree): -414.175976
Internal energy at 298.15 K (Hartree): -414.168596
Enthalpy at 298.15 K (Hartree): -414.167652
Free energy at 298.15 K (Hartree): -414.207757
Heat capacity at 298.15 K (cal/mol K): 28.091
Atomization energy at 0 K (kcal/mol): -1634.339660392
Atomization energy at 298.15 K (kcal/mol): -1644.817178165
Atomization enthalpy at 298.15 K (kcal/mol): -1654.300094173
Atomization free energy at 298.15 K (kcal/mol): -1517.422183512