Molecule SMILES: CC1(CNC1=O)C#N
Rotational constants A, B, C (GHz): 2.85621, 1.79044, 1.68471
Dipole moment mu (Debye): 5.4603
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 851.4939
Zero-point vibrational energy (Hartree): 0.107078
Internal energy at 0 K (Hartree): -378.757527
Internal energy at 298.15 K (Hartree): -378.749689
Enthalpy at 298.15 K (Hartree): -378.748745
Free energy at 298.15 K (Hartree): -378.789736
Heat capacity at 298.15 K (cal/mol K): 27.799
Atomization energy at 0 K (kcal/mol): -1436.824927552
Atomization energy at 298.15 K (kcal/mol): -1444.349387971
Atomization enthalpy at 298.15 K (kcal/mol): -1452.053943473
Atomization free energy at 298.15 K (kcal/mol): -1343.034294867