Molecule SMILES: CCC1(CNC1=O)C#N
Rotational constants A, B, C (GHz): 1.94186, 1.54969, 1.29419
Dipole moment mu (Debye): 5.3228
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1097.2067
Zero-point vibrational energy (Hartree): 0.135655
Internal energy at 0 K (Hartree): -418.046734
Internal energy at 298.15 K (Hartree): -418.037608
Enthalpy at 298.15 K (Hartree): -418.036664
Free energy at 298.15 K (Hartree): -418.080749
Heat capacity at 298.15 K (cal/mol K): 32.639
Atomization energy at 0 K (kcal/mol): -1714.1142520531
Atomization energy at 298.15 K (kcal/mol): -1723.496766621
Atomization enthalpy at 298.15 K (kcal/mol): -1732.979682629
Atomization free energy at 298.15 K (kcal/mol): -1598.9588204451