Molecule SMILES: O=C1C2C3NC1(C#N)C23
Rotational constants A, B, C (GHz): 2.77746, 1.77628, 1.30696
Dipole moment mu (Debye): 5.9927
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 927.0972
Zero-point vibrational energy (Hartree): 0.089889
Internal energy at 0 K (Hartree): -415.553512
Internal energy at 298.15 K (Hartree): -415.546726
Enthalpy at 298.15 K (Hartree): -415.545782
Free energy at 298.15 K (Hartree): -415.584821
Heat capacity at 298.15 K (cal/mol K): 26.018
Atomization energy at 0 K (kcal/mol): -1405.2982478831
Atomization energy at 298.15 K (kcal/mol): -1412.5949225351
Atomization enthalpy at 298.15 K (kcal/mol): -1419.705854523
Atomization free energy at 298.15 K (kcal/mol): -1315.186700465