Molecule SMILES: C1C(=O)CNC=C1C=O
Rotational constants A, B, C (GHz): 2.90028, 1.23121, 0.88068
Dipole moment mu (Debye): 6.0219
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1240.2394
Zero-point vibrational energy (Hartree): 0.124496
Internal energy at 0 K (Hartree): -437.932406
Internal energy at 298.15 K (Hartree): -437.924058
Enthalpy at 298.15 K (Hartree): -437.923114
Free energy at 298.15 K (Hartree): -437.966396
Heat capacity at 298.15 K (cal/mol K): 30.064
Atomization energy at 0 K (kcal/mol): -1654.6433415961
Atomization energy at 298.15 K (kcal/mol): -1663.6255054221
Atomization enthalpy at 298.15 K (kcal/mol): -1672.515425425
Atomization free energy at 298.15 K (kcal/mol): -1546.209786396