Molecule SMILES: CC1N2C(=O)NCC12C
Rotational constants A, B, C (GHz): 2.39367, 1.59781, 1.36103
Dipole moment mu (Debye): 4.8456
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1055.4214
Zero-point vibrational energy (Hartree): 0.159704
Internal energy at 0 K (Hartree): -419.238344
Internal energy at 298.15 K (Hartree): -419.229584
Enthalpy at 298.15 K (Hartree): -419.22864
Free energy at 298.15 K (Hartree): -419.271417
Heat capacity at 298.15 K (cal/mol K): 33.053
Atomization energy at 0 K (kcal/mol): -1834.008631629
Atomization energy at 298.15 K (kcal/mol): -1845.397919979
Atomization enthalpy at 298.15 K (kcal/mol): -1856.066827997
Atomization free energy at 298.15 K (kcal/mol): -1704.891124771