Molecule SMILES: CC(=O)N1CCC1C#N
Rotational constants A, B, C (GHz): 2.48936, 1.34385, 0.96726
Dipole moment mu (Debye): 6.284
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1220.7943
Zero-point vibrational energy (Hartree): 0.135175
Internal energy at 0 K (Hartree): -418.037002
Internal energy at 298.15 K (Hartree): -418.027708
Enthalpy at 298.15 K (Hartree): -418.026764
Free energy at 298.15 K (Hartree): -418.072286
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1708.007334465
Atomization energy at 298.15 K (kcal/mol): -1717.2844275211
Atomization enthalpy at 298.15 K (kcal/mol): -1726.767343529
Atomization free energy at 298.15 K (kcal/mol): -1593.648211778