Molecule SMILES: CN1CC(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.11014, 1.4374, 0.93136
Dipole moment mu (Debye): 5.2594
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1239.8217
Zero-point vibrational energy (Hartree): 0.134428
Internal energy at 0 K (Hartree): -417.996847
Internal energy at 298.15 K (Hartree): -417.987749
Enthalpy at 298.15 K (Hartree): -417.986805
Free energy at 298.15 K (Hartree): -418.031425
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1682.80971057
Atomization energy at 298.15 K (kcal/mol): -1692.2097953901
Atomization enthalpy at 298.15 K (kcal/mol): -1701.692711398
Atomization free energy at 298.15 K (kcal/mol): -1568.007566529