Molecule SMILES: O=C1C2C3C1NC23C#N
Rotational constants A, B, C (GHz): 4.61385, 1.2265, 1.1361
Dipole moment mu (Debye): 3.5529
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1022.2577
Zero-point vibrational energy (Hartree): 0.089902
Internal energy at 0 K (Hartree): -415.553332
Internal energy at 298.15 K (Hartree): -415.54656
Enthalpy at 298.15 K (Hartree): -415.545616
Free energy at 298.15 K (Hartree): -415.584664
Heat capacity at 298.15 K (cal/mol K): 25.964
Atomization energy at 0 K (kcal/mol): -1405.1852962631
Atomization energy at 298.15 K (kcal/mol): -1412.490756041
Atomization enthalpy at 298.15 K (kcal/mol): -1419.601688029
Atomization free energy at 298.15 K (kcal/mol): -1315.0881815521