Molecule SMILES: CCNC(=O)NCC
Rotational constants A, B, C (GHz): 6.44101, 0.81201, 0.75562
Dipole moment mu (Debye): 3.5388
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1577.6554
Zero-point vibrational energy (Hartree): 0.176173
Internal energy at 0 K (Hartree): -382.36963
Internal energy at 298.15 K (Hartree): -382.35938
Enthalpy at 298.15 K (Hartree): -382.358436
Free energy at 298.15 K (Hartree): -382.406727
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1819.897209237
Atomization energy at 298.15 K (kcal/mol): -1831.239434412
Atomization enthalpy at 298.15 K (kcal/mol): -1842.501965944
Atomization free energy at 298.15 K (kcal/mol): -1689.060955228