Molecule SMILES: CC1CN1C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.50713, 1.16733, 0.96391
Dipole moment mu (Debye): 2.7784
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1263.1979
Zero-point vibrational energy (Hartree): 0.158692
Internal energy at 0 K (Hartree): -419.186763
Internal energy at 298.15 K (Hartree): -419.177702
Enthalpy at 298.15 K (Hartree): -419.176758
Free energy at 298.15 K (Hartree): -419.22111
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1801.6410899
Atomization energy at 298.15 K (kcal/mol): -1812.841498041
Atomization enthalpy at 298.15 K (kcal/mol): -1823.510406059
Atomization free energy at 298.15 K (kcal/mol): -1673.323029508