Molecule SMILES: CN(C1CC1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.64956, 1.04602, 0.87211
Dipole moment mu (Debye): 5.3227
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1307.3376
Zero-point vibrational energy (Hartree): 0.135244
Internal energy at 0 K (Hartree): -418.018317
Internal energy at 298.15 K (Hartree): -418.009098
Enthalpy at 298.15 K (Hartree): -418.008154
Free energy at 298.15 K (Hartree): -418.053429
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1696.2823288001
Atomization energy at 298.15 K (kcal/mol): -1705.6064850311
Atomization enthalpy at 298.15 K (kcal/mol): -1715.089401039
Atomization free energy at 298.15 K (kcal/mol): -1581.815274565