Molecule SMILES: CN1C(=O)NCC12CC2
Rotational constants A, B, C (GHz): 2.79003, 1.57044, 1.11996
Dipole moment mu (Debye): 3.7703
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1104.0729
Zero-point vibrational energy (Hartree): 0.160819
Internal energy at 0 K (Hartree): -419.241757
Internal energy at 298.15 K (Hartree): -419.233282
Enthalpy at 298.15 K (Hartree): -419.232338
Free energy at 298.15 K (Hartree): -419.274766
Heat capacity at 298.15 K (cal/mol K): 32.252
Atomization energy at 0 K (kcal/mol): -1836.150319846
Atomization energy at 298.15 K (kcal/mol): -1847.718448261
Atomization enthalpy at 298.15 K (kcal/mol): -1858.387356279
Atomization free energy at 298.15 K (kcal/mol): -1706.992652412