Molecule SMILES: CN1N=CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.29238, 1.46996, 1.02274
Dipole moment mu (Debye): 2.4057
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1098.4686
Zero-point vibrational energy (Hartree): 0.114634
Internal energy at 0 K (Hartree): -450.170538
Internal energy at 298.15 K (Hartree): -450.162543
Enthalpy at 298.15 K (Hartree): -450.161598
Free energy at 298.15 K (Hartree): -450.203829
Heat capacity at 298.15 K (cal/mol K): 28.937
Atomization energy at 0 K (kcal/mol): -1494.594033601
Atomization energy at 298.15 K (kcal/mol): -1502.907900342
Atomization enthalpy at 298.15 K (kcal/mol): -1511.204196831
Atomization free energy at 298.15 K (kcal/mol): -1391.739033411