Molecule SMILES: CC(N1CC1C)C(N)=O
Rotational constants A, B, C (GHz): 2.84048, 1.09659, 0.93839
Dipole moment mu (Debye): 3.4855
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1337.849
Zero-point vibrational energy (Hartree): 0.181119
Internal energy at 0 K (Hartree): -420.418705
Internal energy at 298.15 K (Hartree): -420.40845
Enthalpy at 298.15 K (Hartree): -420.407506
Free energy at 298.15 K (Hartree): -420.454076
Heat capacity at 298.15 K (cal/mol K): 37.652
Atomization energy at 0 K (kcal/mol): -1946.844162464
Atomization energy at 298.15 K (kcal/mol): -1959.0724303471
Atomization enthalpy at 298.15 K (kcal/mol): -1970.927330375
Atomization free energy at 298.15 K (kcal/mol): -1805.797709516