Molecule SMILES: CC1NC(=N)C(O)C1=O
Rotational constants A, B, C (GHz): 2.37868, 1.61673, 1.04896
Dipole moment mu (Debye): 4.9593
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1126.3898
Zero-point vibrational energy (Hartree): 0.135392
Internal energy at 0 K (Hartree): -455.174247
Internal energy at 298.15 K (Hartree): -455.16542
Enthalpy at 298.15 K (Hartree): -455.164476
Free energy at 298.15 K (Hartree): -455.207911
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1657.453954407
Atomization energy at 298.15 K (kcal/mol): -1667.023466657
Atomization enthalpy at 298.15 K (kcal/mol): -1676.506382665
Atomization free energy at 298.15 K (kcal/mol): -1541.822243468