Molecule SMILES: CN(C)C(=N)C(=O)CO
Rotational constants A, B, C (GHz): 2.74795, 1.0503, 0.90647
Dipole moment mu (Debye): 2.7702
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1359.5994
Zero-point vibrational energy (Hartree): 0.156699
Internal energy at 0 K (Hartree): -456.345998
Internal energy at 298.15 K (Hartree): -456.335416
Enthalpy at 298.15 K (Hartree): -456.334472
Free energy at 298.15 K (Hartree): -456.382665
Heat capacity at 298.15 K (cal/mol K): 36.527
Atomization energy at 0 K (kcal/mol): -1764.886632752
Atomization energy at 298.15 K (kcal/mol): -1775.131972195
Atomization enthalpy at 298.15 K (kcal/mol): -1785.800880213
Atomization free energy at 298.15 K (kcal/mol): -1637.768369568