Molecule SMILES: CCCNC(=O)NCC
Rotational constants A, B, C (GHz): 6.18605, 0.54005, 0.51719
Dipole moment mu (Debye): 3.5734
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 2250.7658
Zero-point vibrational energy (Hartree): 0.204482
Internal energy at 0 K (Hartree): -421.658308
Internal energy at 298.15 K (Hartree): -421.646644
Enthalpy at 298.15 K (Hartree): -421.6457
Free energy at 298.15 K (Hartree): -421.697784
Heat capacity at 298.15 K (cal/mol K): 40.102
Atomization energy at 0 K (kcal/mol): -2096.854581477
Atomization energy at 298.15 K (kcal/mol): -2109.975794667
Atomization enthalpy at 298.15 K (kcal/mol): -2123.016686705
Atomization free energy at 298.15 K (kcal/mol): -1945.013091202