Molecule SMILES: CC1(C#N)C2N1CC2=O
Rotational constants A, B, C (GHz): 3.81866, 1.13245, 1.10079
Dipole moment mu (Debye): 2.946
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1113.9871
Zero-point vibrational energy (Hartree): 0.111366
Internal energy at 0 K (Hartree): -416.783806
Internal energy at 298.15 K (Hartree): -416.775752
Enthalpy at 298.15 K (Hartree): -416.774807
Free energy at 298.15 K (Hartree): -416.816394
Heat capacity at 298.15 K (cal/mol K): 29.924
Atomization energy at 0 K (kcal/mol): -1549.467185615
Atomization energy at 298.15 K (kcal/mol): -1557.745284343
Atomization enthalpy at 298.15 K (kcal/mol): -1566.041580832
Atomization free energy at 298.15 K (kcal/mol): -1446.787260436