Molecule SMILES: c1cn2c(n1)CNC2=O
Rotational constants A, B, C (GHz): 3.36535, 1.77487, 1.17057
Dipole moment mu (Debye): 2.2409
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 958.1325
Zero-point vibrational energy (Hartree): 0.104891
Internal energy at 0 K (Hartree): -432.949158
Internal energy at 298.15 K (Hartree): -432.942397
Enthalpy at 298.15 K (Hartree): -432.941452
Free energy at 298.15 K (Hartree): -432.98076
Heat capacity at 298.15 K (cal/mol K): 25.268
Atomization energy at 0 K (kcal/mol): -1504.622882439
Atomization energy at 298.15 K (kcal/mol): -1512.823170051
Atomization enthalpy at 298.15 K (kcal/mol): -1520.526470535
Atomization free energy at 298.15 K (kcal/mol): -1407.701607353