Molecule SMILES: CN1CC(=O)C1CC#N
Rotational constants A, B, C (GHz): 2.57037, 1.22057, 0.86729
Dipole moment mu (Debye): 2.7559
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1284.1253
Zero-point vibrational energy (Hartree): 0.134322
Internal energy at 0 K (Hartree): -418.011932
Internal energy at 298.15 K (Hartree): -418.002876
Enthalpy at 298.15 K (Hartree): -418.001932
Free energy at 298.15 K (Hartree): -418.046469
Heat capacity at 298.15 K (cal/mol K): 32.107
Atomization energy at 0 K (kcal/mol): -1692.275683835
Atomization energy at 298.15 K (kcal/mol): -1701.702124033
Atomization enthalpy at 298.15 K (kcal/mol): -1711.185040041
Atomization free energy at 298.15 K (kcal/mol): -1577.447811925