Molecule SMILES: CC1(C#N)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.4634, 1.52211, 1.38701
Dipole moment mu (Debye): 5.4426
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 999.8382
Zero-point vibrational energy (Hartree): 0.111804
Internal energy at 0 K (Hartree): -416.794966
Internal energy at 298.15 K (Hartree): -416.786806
Enthalpy at 298.15 K (Hartree): -416.785862
Free energy at 298.15 K (Hartree): -416.827655
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1556.470186055
Atomization energy at 298.15 K (kcal/mol): -1564.6817688291
Atomization enthalpy at 298.15 K (kcal/mol): -1572.978692827
Atomization free energy at 298.15 K (kcal/mol): -1453.853639285