Molecule SMILES: c1nc(nc(n1)N)CO
Rotational constants A, B, C (GHz): 4.03398, 1.17515, 0.91519
Dipole moment mu (Debye): 3.9671
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1198.3852
Zero-point vibrational energy (Hartree): 0.114577
Internal energy at 0 K (Hartree): -450.194554
Internal energy at 298.15 K (Hartree): -450.186299
Enthalpy at 298.15 K (Hartree): -450.185355
Free energy at 298.15 K (Hartree): -450.228002
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1509.664289745
Atomization energy at 298.15 K (kcal/mol): -1517.815004146
Atomization enthalpy at 298.15 K (kcal/mol): -1526.111928144
Atomization free energy at 298.15 K (kcal/mol): -1406.907808468