Molecule SMILES: CCCN(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.55361, 1.0785, 0.80784
Dipole moment mu (Debye): 1.4108
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1435.8732
Zero-point vibrational energy (Hartree): 0.158708
Internal energy at 0 K (Hartree): -456.423936
Internal energy at 298.15 K (Hartree): -456.414002
Enthalpy at 298.15 K (Hartree): -456.413058
Free energy at 298.15 K (Hartree): -456.459497
Heat capacity at 298.15 K (cal/mol K): 35.404
Atomization energy at 0 K (kcal/mol): -1813.7934291941
Atomization energy at 298.15 K (kcal/mol): -1824.445394469
Atomization enthalpy at 298.15 K (kcal/mol): -1835.114302487
Atomization free energy at 298.15 K (kcal/mol): -1685.981141056