Molecule SMILES: CC(O)C1=NCC(=O)N1
Rotational constants A, B, C (GHz): 3.65145, 1.08597, 0.86566
Dipole moment mu (Debye): 2.8899
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1298.4311
Zero-point vibrational energy (Hartree): 0.135914
Internal energy at 0 K (Hartree): -455.199732
Internal energy at 298.15 K (Hartree): -455.191009
Enthalpy at 298.15 K (Hartree): -455.190065
Free energy at 298.15 K (Hartree): -455.23353
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1673.446021272
Atomization energy at 298.15 K (kcal/mol): -1683.080794458
Atomization enthalpy at 298.15 K (kcal/mol): -1692.563710466
Atomization free energy at 298.15 K (kcal/mol): -1557.898396539