Molecule SMILES: CC1=NC2C(O)CC2O1
Rotational constants A, B, C (GHz): 3.08808, 1.39373, 1.1678
Dipole moment mu (Debye): 2.3613
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1102.7117
Zero-point vibrational energy (Hartree): 0.147848
Internal energy at 0 K (Hartree): -439.092368
Internal energy at 298.15 K (Hartree): -439.084135
Enthalpy at 298.15 K (Hartree): -439.083191
Free energy at 298.15 K (Hartree): -439.125463
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1754.6783163401
Atomization energy at 298.15 K (kcal/mol): -1765.509749189
Atomization enthalpy at 298.15 K (kcal/mol): -1775.585661202
Atomization free energy at 298.15 K (kcal/mol): -1632.312178813