Molecule SMILES: CCC1NC1(CO)C#N
Rotational constants A, B, C (GHz): 2.44139, 1.06201, 0.8458
Dipole moment mu (Debye): 4.3715
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1418.5791
Zero-point vibrational energy (Hartree): 0.158531
Internal energy at 0 K (Hartree): -419.193692
Internal energy at 298.15 K (Hartree): -419.183783
Enthalpy at 298.15 K (Hartree): -419.182839
Free energy at 298.15 K (Hartree): -419.22917
Heat capacity at 298.15 K (cal/mol K): 35.346
Atomization energy at 0 K (kcal/mol): -1805.989099761
Atomization energy at 298.15 K (kcal/mol): -1816.6573802701
Atomization enthalpy at 298.15 K (kcal/mol): -1827.326288288
Atomization free energy at 298.15 K (kcal/mol): -1678.380752048