Molecule SMILES: c1cn(c(c1N)N)C=O
Rotational constants A, B, C (GHz): 3.33375, 1.27975, 0.93046
Dipole moment mu (Debye): 4.781
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1189.8653
Zero-point vibrational energy (Hartree): 0.12568
Internal energy at 0 K (Hartree): -434.110906
Internal energy at 298.15 K (Hartree): -434.102304
Enthalpy at 298.15 K (Hartree): -434.10136
Free energy at 298.15 K (Hartree): -434.143816
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1605.778588257
Atomization energy at 298.15 K (kcal/mol): -1614.600737288
Atomization enthalpy at 298.15 K (kcal/mol): -1623.490657291
Atomization free energy at 298.15 K (kcal/mol): -1496.307133171