Molecule SMILES: O=C1CNC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.40239, 1.57977, 1.40888
Dipole moment mu (Debye): 5.3328
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 976.1011
Zero-point vibrational energy (Hartree): 0.114099
Internal energy at 0 K (Hartree): -416.816959
Internal energy at 298.15 K (Hartree): -416.809488
Enthalpy at 298.15 K (Hartree): -416.808543
Free energy at 298.15 K (Hartree): -416.849224
Heat capacity at 298.15 K (cal/mol K): 28.133
Atomization energy at 0 K (kcal/mol): -1570.270991492
Atomization energy at 298.15 K (kcal/mol): -1578.914927967
Atomization enthalpy at 298.15 K (kcal/mol): -1587.211224456
Atomization free energy at 298.15 K (kcal/mol): -1467.388380906