Molecule SMILES: C1C(OC=N1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.23099, 1.71115, 1.24543
Dipole moment mu (Debye): 2.9176
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.3065
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 982.0997
Zero-point vibrational energy (Hartree): 0.077859
Internal energy at 0 K (Hartree): -431.680217
Internal energy at 298.15 K (Hartree): -431.672626
Enthalpy at 298.15 K (Hartree): -431.671682
Free energy at 298.15 K (Hartree): -431.712946
Heat capacity at 298.15 K (cal/mol K): 26.665
Atomization energy at 0 K (kcal/mol): -1336.202604384
Atomization energy at 298.15 K (kcal/mol): -1342.104954038
Atomization enthalpy at 298.15 K (kcal/mol): -1348.622890021
Atomization free energy at 298.15 K (kcal/mol): -1253.359493713