Molecule SMILES: O=C1C2CNC1C2C#N
Rotational constants A, B, C (GHz): 2.80905, 1.52528, 1.2518
Dipole moment mu (Debye): 5.3769
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1002.6825
Zero-point vibrational energy (Hartree): 0.114497
Internal energy at 0 K (Hartree): -416.797124
Internal energy at 298.15 K (Hartree): -416.78992
Enthalpy at 298.15 K (Hartree): -416.788976
Free energy at 298.15 K (Hartree): -416.828916
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1557.824350477
Atomization energy at 298.15 K (kcal/mol): -1566.6358318551
Atomization enthalpy at 298.15 K (kcal/mol): -1574.932755853
Atomization free energy at 298.15 K (kcal/mol): -1454.644928134