Molecule SMILES: CCNC(=N)C(=O)CO
Rotational constants A, B, C (GHz): 4.08388, 0.76514, 0.65278
Dipole moment mu (Debye): 1.821
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1705.8287
Zero-point vibrational energy (Hartree): 0.157208
Internal energy at 0 K (Hartree): -456.364645
Internal energy at 298.15 K (Hartree): -456.354098
Enthalpy at 298.15 K (Hartree): -456.353154
Free energy at 298.15 K (Hartree): -456.40152
Heat capacity at 298.15 K (cal/mol K): 36.654
Atomization energy at 0 K (kcal/mol): -1776.587793075
Atomization energy at 298.15 K (kcal/mol): -1786.8550953331
Atomization enthalpy at 298.15 K (kcal/mol): -1797.524003351
Atomization free energy at 298.15 K (kcal/mol): -1649.600051763