Molecule SMILES: C(C#N)n1c(=O)onn1
Rotational constants A, B, C (GHz): 3.23248, 1.2696, 1.01906
Dipole moment mu (Debye): 3.1385
Isotropic polarizability alpha (Bohr^3): 56.96
HOMO energy (Hartree): -0.3082
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1076.0803
Zero-point vibrational energy (Hartree): 0.065509
Internal energy at 0 K (Hartree): -484.841666
Internal energy at 298.15 K (Hartree): -484.834272
Enthalpy at 298.15 K (Hartree): -484.833328
Free energy at 298.15 K (Hartree): -484.874929
Heat capacity at 298.15 K (cal/mol K): 25.193
Atomization energy at 0 K (kcal/mol): -1152.233280818
Atomization energy at 298.15 K (kcal/mol): -1157.369441983
Atomization enthalpy at 298.15 K (kcal/mol): -1163.294381961
Atomization free energy at 298.15 K (kcal/mol): -1075.846610248