Molecule SMILES: C(=N)NC(=O)N
Rotational constants A, B, C (GHz): 8.72614, 2.55084, 1.99804
Dipole moment mu (Debye): 5.2585
Isotropic polarizability alpha (Bohr^3): 46.05
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 586.8385
Zero-point vibrational energy (Hartree): 0.085659
Internal energy at 0 K (Hartree): -318.641916
Internal energy at 298.15 K (Hartree): -318.635509
Enthalpy at 298.15 K (Hartree): -318.634565
Free energy at 298.15 K (Hartree): -318.672134
Heat capacity at 298.15 K (cal/mol K): 22.001
Atomization energy at 0 K (kcal/mol): -1023.369915105
Atomization energy at 298.15 K (kcal/mol): -1029.124800144
Atomization enthalpy at 298.15 K (kcal/mol): -1035.051622649
Atomization free energy at 298.15 K (kcal/mol): -952.961522778