Molecule SMILES: CC(=O)NCCNC=O
Rotational constants A, B, C (GHz): 4.80473, 0.65877, 0.60677
Dipole moment mu (Debye): 0.8633
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1807.4326
Zero-point vibrational energy (Hartree): 0.158072
Internal energy at 0 K (Hartree): -456.407898
Internal energy at 298.15 K (Hartree): -456.397157
Enthalpy at 298.15 K (Hartree): -456.396213
Free energy at 298.15 K (Hartree): -456.446439
Heat capacity at 298.15 K (cal/mol K): 35.901
Atomization energy at 0 K (kcal/mol): -1803.729439852
Atomization energy at 298.15 K (kcal/mol): -1813.875005364
Atomization enthalpy at 298.15 K (kcal/mol): -1824.543913382
Atomization free energy at 298.15 K (kcal/mol): -1677.787128534