Molecule SMILES: CC1C(C#N)N1CC=O
Rotational constants A, B, C (GHz): 2.30873, 1.14057, 0.92032
Dipole moment mu (Debye): 4.8283
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1302.5273
Zero-point vibrational energy (Hartree): 0.133234
Internal energy at 0 K (Hartree): -417.993538
Internal energy at 298.15 K (Hartree): -417.983993
Enthalpy at 298.15 K (Hartree): -417.983049
Free energy at 298.15 K (Hartree): -418.029228
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1680.733283289
Atomization energy at 298.15 K (kcal/mol): -1689.852871586
Atomization enthalpy at 298.15 K (kcal/mol): -1699.335787594
Atomization free energy at 298.15 K (kcal/mol): -1566.628929256