Molecule SMILES: CNCc1c(onn1)N
Rotational constants A, B, C (GHz): 2.73256, 1.23149, 0.95253
Dipole moment mu (Debye): 4.3882
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1243.1709
Zero-point vibrational energy (Hartree): 0.135684
Internal energy at 0 K (Hartree): -451.292158
Internal energy at 298.15 K (Hartree): -451.283038
Enthalpy at 298.15 K (Hartree): -451.282094
Free energy at 298.15 K (Hartree): -451.326748
Heat capacity at 298.15 K (cal/mol K): 32.893
Atomization energy at 0 K (kcal/mol): -1570.569058267
Atomization energy at 298.15 K (kcal/mol): -1579.954082871
Atomization enthalpy at 298.15 K (kcal/mol): -1589.436998879
Atomization free energy at 298.15 K (kcal/mol): -1455.158230496