Molecule SMILES: OC1C2C3C4C1C2CN34
Rotational constants A, B, C (GHz): 3.71658, 1.73928, 1.58114
Dipole moment mu (Debye): 0.8401
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 881.9316
Zero-point vibrational energy (Hartree): 0.151841
Internal energy at 0 K (Hartree): -401.91697
Internal energy at 298.15 K (Hartree): -401.910913
Enthalpy at 298.15 K (Hartree): -401.909969
Free energy at 298.15 K (Hartree): -401.947023
Heat capacity at 298.15 K (cal/mol K): 26.4
Atomization energy at 0 K (kcal/mol): -1781.2903455211
Atomization energy at 298.15 K (kcal/mol): -1793.4878654631
Atomization enthalpy at 298.15 K (kcal/mol): -1803.563777476
Atomization free energy at 298.15 K (kcal/mol): -1657.271349288