Molecule SMILES: c1c(nnc(n1)CO)N
Rotational constants A, B, C (GHz): 5.06022, 1.04733, 0.87588
Dipole moment mu (Debye): 4.8274
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1252.5141
Zero-point vibrational energy (Hartree): 0.113519
Internal energy at 0 K (Hartree): -450.135867
Internal energy at 298.15 K (Hartree): -450.127742
Enthalpy at 298.15 K (Hartree): -450.126798
Free energy at 298.15 K (Hartree): -450.16917
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1472.837669062
Atomization energy at 298.15 K (kcal/mol): -1481.069959633
Atomization enthalpy at 298.15 K (kcal/mol): -1489.366883631
Atomization free energy at 298.15 K (kcal/mol): -1369.99019898