Molecule SMILES: CC1(NCC1=O)C#N
Rotational constants A, B, C (GHz): 2.74705, 1.78815, 1.76247
Dipole moment mu (Debye): 3.252
Isotropic polarizability alpha (Bohr^3): 63.04
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 848.049
Zero-point vibrational energy (Hartree): 0.106056
Internal energy at 0 K (Hartree): -378.725642
Internal energy at 298.15 K (Hartree): -378.717774
Enthalpy at 298.15 K (Hartree): -378.71683
Free energy at 298.15 K (Hartree): -378.757929
Heat capacity at 298.15 K (cal/mol K): 27.988
Atomization energy at 0 K (kcal/mol): -1416.816803087
Atomization energy at 298.15 K (kcal/mol): -1424.3224382361
Atomization enthalpy at 298.15 K (kcal/mol): -1432.026993738
Atomization free energy at 298.15 K (kcal/mol): -1323.075116104