Molecule SMILES: N=C1CNC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 3.01434, 1.48016, 1.00985
Dipole moment mu (Debye): 2.3988
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1099.8481
Zero-point vibrational energy (Hartree): 0.116066
Internal energy at 0 K (Hartree): -450.180219
Internal energy at 298.15 K (Hartree): -450.172634
Enthalpy at 298.15 K (Hartree): -450.17169
Free energy at 298.15 K (Hartree): -450.212634
Heat capacity at 298.15 K (cal/mol K): 28.617
Atomization energy at 0 K (kcal/mol): -1500.66894823
Atomization energy at 298.15 K (kcal/mol): -1509.240093661
Atomization enthalpy at 298.15 K (kcal/mol): -1517.537017659
Atomization free energy at 298.15 K (kcal/mol): -1397.264250156