Molecule SMILES: NC1(COC1C#N)C#N
Rotational constants A, B, C (GHz): 2.58573, 1.31254, 1.13593
Dipole moment mu (Debye): 2.7926
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1086.7787
Zero-point vibrational energy (Hartree): 0.100668
Internal energy at 0 K (Hartree): -432.849098
Internal energy at 298.15 K (Hartree): -432.840519
Enthalpy at 298.15 K (Hartree): -432.839575
Free energy at 298.15 K (Hartree): -432.882785
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1441.8343318991
Atomization energy at 298.15 K (kcal/mol): -1448.893808149
Atomization enthalpy at 298.15 K (kcal/mol): -1456.597736142
Atomization free energy at 298.15 K (kcal/mol): -1346.221413078