Molecule SMILES: CC1=NCC2C(O)C2O1
Rotational constants A, B, C (GHz): 2.87851, 1.47212, 1.29037
Dipole moment mu (Debye): 2.0363
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1056.0264
Zero-point vibrational energy (Hartree): 0.147665
Internal energy at 0 K (Hartree): -439.081515
Internal energy at 298.15 K (Hartree): -439.072995
Enthalpy at 298.15 K (Hartree): -439.072051
Free energy at 298.15 K (Hartree): -439.11487
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1747.8679611631
Atomization energy at 298.15 K (kcal/mol): -1758.519298929
Atomization enthalpy at 298.15 K (kcal/mol): -1768.595210942
Atomization free energy at 298.15 K (kcal/mol): -1625.664975976