Molecule SMILES: CCC(=O)NC(=O)CN
Rotational constants A, B, C (GHz): 5.08817, 0.7022, 0.62615
Dipole moment mu (Debye): 4.6409
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1787.3735
Zero-point vibrational energy (Hartree): 0.157373
Internal energy at 0 K (Hartree): -456.400394
Internal energy at 298.15 K (Hartree): -456.389501
Enthalpy at 298.15 K (Hartree): -456.388557
Free energy at 298.15 K (Hartree): -456.438744
Heat capacity at 298.15 K (cal/mol K): 36.555
Atomization energy at 0 K (kcal/mol): -1799.0206123161
Atomization energy at 298.15 K (kcal/mol): -1809.0707964601
Atomization enthalpy at 298.15 K (kcal/mol): -1819.7397044781
Atomization free energy at 298.15 K (kcal/mol): -1672.958446779