Molecule SMILES: NC(=O)C1CC1N1CC1
Rotational constants A, B, C (GHz): 3.16367, 1.08355, 0.94972
Dipole moment mu (Debye): 4.7951
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1287.3442
Zero-point vibrational energy (Hartree): 0.159973
Internal energy at 0 K (Hartree): -419.195286
Internal energy at 298.15 K (Hartree): -419.18665
Enthalpy at 298.15 K (Hartree): -419.185706
Free energy at 298.15 K (Hartree): -419.228995
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1806.9893491071
Atomization energy at 298.15 K (kcal/mol): -1818.456448573
Atomization enthalpy at 298.15 K (kcal/mol): -1829.125356591
Atomization free energy at 298.15 K (kcal/mol): -1678.270937973