Molecule SMILES: NC1(CO)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.30387, 1.35371, 1.00274
Dipole moment mu (Debye): 4.4934
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1202.4934
Zero-point vibrational energy (Hartree): 0.147272
Internal energy at 0 K (Hartree): -435.244257
Internal energy at 298.15 K (Hartree): -435.234514
Enthalpy at 298.15 K (Hartree): -435.23357
Free energy at 298.15 K (Hartree): -435.278364
Heat capacity at 298.15 K (cal/mol K): 36.341
Atomization energy at 0 K (kcal/mol): -1689.114921002
Atomization energy at 298.15 K (kcal/mol): -1698.998187752
Atomization enthalpy at 298.15 K (kcal/mol): -1709.074099765
Atomization free energy at 298.15 K (kcal/mol): -1567.023632417