Molecule SMILES: CN1C(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.60276, 2.10361, 1.68926
Dipole moment mu (Debye): 4.3356
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 826.1925
Zero-point vibrational energy (Hartree): 0.105525
Internal energy at 0 K (Hartree): -378.701082
Internal energy at 298.15 K (Hartree): -378.693055
Enthalpy at 298.15 K (Hartree): -378.692111
Free energy at 298.15 K (Hartree): -378.733567
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1401.405182047
Atomization energy at 298.15 K (kcal/mol): -1408.811043265
Atomization enthalpy at 298.15 K (kcal/mol): -1416.515598767
Atomization free energy at 298.15 K (kcal/mol): -1307.787741846