Molecule SMILES: CC1(NC1CC=O)C#N
Rotational constants A, B, C (GHz): 3.81495, 0.79743, 0.73824
Dipole moment mu (Debye): 2.2398
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1513.1805
Zero-point vibrational energy (Hartree): 0.133851
Internal energy at 0 K (Hartree): -418.005178
Internal energy at 298.15 K (Hartree): -417.995604
Enthalpy at 298.15 K (Hartree): -417.99466
Free energy at 298.15 K (Hartree): -418.040756
Heat capacity at 298.15 K (cal/mol K): 33.28
Atomization energy at 0 K (kcal/mol): -1688.037488049
Atomization energy at 298.15 K (kcal/mol): -1697.1388785851
Atomization enthalpy at 298.15 K (kcal/mol): -1706.621794593
Atomization free energy at 298.15 K (kcal/mol): -1573.862853008