Molecule SMILES: CN=C(N)NC(=O)CO
Rotational constants A, B, C (GHz): 5.25322, 0.74499, 0.65861
Dipole moment mu (Debye): 1.9202
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1666.3935
Zero-point vibrational energy (Hartree): 0.146523
Internal energy at 0 K (Hartree): -472.445339
Internal energy at 298.15 K (Hartree): -472.435202
Enthalpy at 298.15 K (Hartree): -472.434258
Free energy at 298.15 K (Hartree): -472.480991
Heat capacity at 298.15 K (cal/mol K): 35.879
Atomization energy at 0 K (kcal/mol): -1678.619832977
Atomization energy at 298.15 K (kcal/mol): -1688.255233672
Atomization enthalpy at 298.15 K (kcal/mol): -1698.331145685
Atomization free energy at 298.15 K (kcal/mol): -1557.242022125