Molecule SMILES: OC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.54485, 3.52494, 2.13434
Dipole moment mu (Debye): 2.6297
Isotropic polarizability alpha (Bohr^3): 50
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 603.575
Zero-point vibrational energy (Hartree): 0.089909
Internal energy at 0 K (Hartree): -360.47888
Internal energy at 298.15 K (Hartree): -360.472707
Enthalpy at 298.15 K (Hartree): -360.471763
Free energy at 298.15 K (Hartree): -360.508877
Heat capacity at 298.15 K (cal/mol K): 22.322
Atomization energy at 0 K (kcal/mol): -1178.0904166721
Atomization energy at 298.15 K (kcal/mol): -1184.881946579
Atomization enthalpy at 298.15 K (kcal/mol): -1191.40113758
Atomization free energy at 298.15 K (kcal/mol): -1098.776416617