Molecule SMILES: C(CNC(=N)C=O)C=O
Rotational constants A, B, C (GHz): 7.23387, 0.53163, 0.50301
Dipole moment mu (Debye): 2.3996
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 2035.0953
Zero-point vibrational energy (Hartree): 0.133306
Internal energy at 0 K (Hartree): -455.158252
Internal energy at 298.15 K (Hartree): -455.148185
Enthalpy at 298.15 K (Hartree): -455.147241
Free energy at 298.15 K (Hartree): -455.195427
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1647.416947952
Atomization energy at 298.15 K (kcal/mol): -1656.208349042
Atomization enthalpy at 298.15 K (kcal/mol): -1665.69126505
Atomization free energy at 298.15 K (kcal/mol): -1533.988421112