Molecule SMILES: CNC(=N)C(=O)C(C)O
Rotational constants A, B, C (GHz): 3.27746, 0.96898, 0.82242
Dipole moment mu (Debye): 1.5002
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1438.6899
Zero-point vibrational energy (Hartree): 0.157132
Internal energy at 0 K (Hartree): -456.366421
Internal energy at 298.15 K (Hartree): -456.355829
Enthalpy at 298.15 K (Hartree): -456.354885
Free energy at 298.15 K (Hartree): -456.402622
Heat capacity at 298.15 K (cal/mol K): 37.218
Atomization energy at 0 K (kcal/mol): -1777.702249059
Atomization energy at 298.15 K (kcal/mol): -1787.941313412
Atomization enthalpy at 298.15 K (kcal/mol): -1798.61022143
Atomization free energy at 298.15 K (kcal/mol): -1650.291566681