Molecule SMILES: CC12NC1C(O)C2(C)O
Rotational constants A, B, C (GHz): 2.13069, 1.72798, 1.31262
Dipole moment mu (Debye): 3.2179
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1072.5354
Zero-point vibrational energy (Hartree): 0.168984
Internal energy at 0 K (Hartree): -440.246254
Internal energy at 298.15 K (Hartree): -440.236811
Enthalpy at 298.15 K (Hartree): -440.235867
Free energy at 298.15 K (Hartree): -440.279538
Heat capacity at 298.15 K (cal/mol K): 36.638
Atomization energy at 0 K (kcal/mol): -1850.9005464001
Atomization energy at 298.15 K (kcal/mol): -1862.749798847
Atomization enthalpy at 298.15 K (kcal/mol): -1874.01170287
Atomization free energy at 298.15 K (kcal/mol): -1715.282046302