Molecule SMILES: OC1C2C3CN3C1C2=O
Rotational constants A, B, C (GHz): 2.76655, 1.80866, 1.41509
Dipole moment mu (Debye): 3.0859
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 923.245
Zero-point vibrational energy (Hartree): 0.125263
Internal energy at 0 K (Hartree): -437.822782
Internal energy at 298.15 K (Hartree): -437.815747
Enthalpy at 298.15 K (Hartree): -437.814803
Free energy at 298.15 K (Hartree): -437.853922
Heat capacity at 298.15 K (cal/mol K): 28.272
Atomization energy at 0 K (kcal/mol): -1585.8532949801
Atomization energy at 298.15 K (kcal/mol): -1595.659378123
Atomization enthalpy at 298.15 K (kcal/mol): -1604.549298126
Atomization free energy at 298.15 K (kcal/mol): -1475.6313391301