Molecule SMILES: CC1CN(CC#N)C1=O
Rotational constants A, B, C (GHz): 2.76996, 1.07254, 0.93202
Dipole moment mu (Debye): 3.7332
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1301.7893
Zero-point vibrational energy (Hartree): 0.135647
Internal energy at 0 K (Hartree): -418.043387
Internal energy at 298.15 K (Hartree): -418.034235
Enthalpy at 298.15 K (Hartree): -418.033291
Free energy at 298.15 K (Hartree): -418.078516
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1712.01397943
Atomization energy at 298.15 K (kcal/mol): -1721.3801787641
Atomization enthalpy at 298.15 K (kcal/mol): -1730.863094772
Atomization free energy at 298.15 K (kcal/mol): -1597.557592848