Molecule SMILES: NC1CNC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.99224, 1.38631, 0.97776
Dipole moment mu (Debye): 1.0467
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1159.7968
Zero-point vibrational energy (Hartree): 0.139563
Internal energy at 0 K (Hartree): -451.377292
Internal energy at 298.15 K (Hartree): -451.368994
Enthalpy at 298.15 K (Hartree): -451.36805
Free energy at 298.15 K (Hartree): -451.410233
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1623.991409473
Atomization energy at 298.15 K (kcal/mol): -1633.892246475
Atomization enthalpy at 298.15 K (kcal/mol): -1643.375162483
Atomization free energy at 298.15 K (kcal/mol): -1507.545819361