Molecule SMILES: O=C1NCC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.40947, 1.62149, 1.42786
Dipole moment mu (Debye): 5.3624
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 965.6205
Zero-point vibrational energy (Hartree): 0.115006
Internal energy at 0 K (Hartree): -416.852279
Internal energy at 298.15 K (Hartree): -416.84486
Enthalpy at 298.15 K (Hartree): -416.843916
Free energy at 298.15 K (Hartree): -416.884438
Heat capacity at 298.15 K (cal/mol K): 27.827
Atomization energy at 0 K (kcal/mol): -1592.4346093721
Atomization energy at 298.15 K (kcal/mol): -1601.1111763151
Atomization enthalpy at 298.15 K (kcal/mol): -1609.408100313
Atomization free energy at 298.15 K (kcal/mol): -1489.485482832