Molecule SMILES: O=C1CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.50945, 2.08616, 1.48373
Dipole moment mu (Debye): 2.9727
Isotropic polarizability alpha (Bohr^3): 58.88
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 801.3873
Zero-point vibrational energy (Hartree): 0.095915
Internal energy at 0 K (Hartree): -398.612764
Internal energy at 298.15 K (Hartree): -398.606379
Enthalpy at 298.15 K (Hartree): -398.605434
Free energy at 298.15 K (Hartree): -398.643449
Heat capacity at 298.15 K (cal/mol K): 24.229
Atomization energy at 0 K (kcal/mol): -1358.2557806801
Atomization energy at 298.15 K (kcal/mol): -1365.8034589321
Atomization enthalpy at 298.15 K (kcal/mol): -1372.91439092
Atomization free energy at 298.15 K (kcal/mol): -1270.246388412