Molecule SMILES: CC1CCNC(=O)CC1
Rotational constants A, B, C (GHz): 2.84655, 1.17949, 0.91859
Dipole moment mu (Debye): 3.881
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1330.0723
Zero-point vibrational energy (Hartree): 0.196503
Internal energy at 0 K (Hartree): -404.406809
Internal energy at 298.15 K (Hartree): -404.397835
Enthalpy at 298.15 K (Hartree): -404.396891
Free energy at 298.15 K (Hartree): -404.440414
Heat capacity at 298.15 K (cal/mol K): 34.752
Atomization energy at 0 K (kcal/mol): -2087.983486744
Atomization energy at 298.15 K (kcal/mol): -2101.904773909
Atomization enthalpy at 298.15 K (kcal/mol): -2114.352669942
Atomization free energy at 298.15 K (kcal/mol): -1939.451478935