Molecule SMILES: CCC1=NC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.01811, 1.37507, 1.22641
Dipole moment mu (Debye): 0.4407
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1095.8913
Zero-point vibrational energy (Hartree): 0.147363
Internal energy at 0 K (Hartree): -439.08246
Internal energy at 298.15 K (Hartree): -439.073772
Enthalpy at 298.15 K (Hartree): -439.072828
Free energy at 298.15 K (Hartree): -439.116566
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1748.4609571681
Atomization energy at 298.15 K (kcal/mol): -1759.0068734221
Atomization enthalpy at 298.15 K (kcal/mol): -1769.082785435
Atomization free energy at 298.15 K (kcal/mol): -1626.72923124