Molecule SMILES: NC(=O)C1CCC1C#N
Rotational constants A, B, C (GHz): 1.99457, 1.74058, 1.11083
Dipole moment mu (Debye): 3.4222
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1105.7396
Zero-point vibrational energy (Hartree): 0.136814
Internal energy at 0 K (Hartree): -418.047694
Internal energy at 298.15 K (Hartree): -418.038951
Enthalpy at 298.15 K (Hartree): -418.038007
Free energy at 298.15 K (Hartree): -418.082213
Heat capacity at 298.15 K (cal/mol K): 31.96
Atomization energy at 0 K (kcal/mol): -1714.716660693
Atomization energy at 298.15 K (kcal/mol): -1724.339511208
Atomization enthalpy at 298.15 K (kcal/mol): -1733.822427216
Atomization free energy at 298.15 K (kcal/mol): -1599.877493621