Molecule SMILES: CN1CC(N)(C#N)C1=O
Rotational constants A, B, C (GHz): 2.55036, 1.2297, 1.19845
Dipole moment mu (Debye): 5.2018
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1141.0674
Zero-point vibrational energy (Hartree): 0.123895
Internal energy at 0 K (Hartree): -434.087304
Internal energy at 298.15 K (Hartree): -434.077898
Enthalpy at 298.15 K (Hartree): -434.076954
Free energy at 298.15 K (Hartree): -434.121757
Heat capacity at 298.15 K (cal/mol K): 32.64
Atomization energy at 0 K (kcal/mol): -1590.968120839
Atomization energy at 298.15 K (kcal/mol): -1599.285752634
Atomization enthalpy at 298.15 K (kcal/mol): -1608.175672637
Atomization free energy at 298.15 K (kcal/mol): -1482.46491214