Molecule SMILES: CC(C=O)C(N)=O
Rotational constants A, B, C (GHz): 3.41283, 2.58718, 1.56802
Dipole moment mu (Debye): 1.6866
Isotropic polarizability alpha (Bohr^3): 54.83
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 760.1412
Zero-point vibrational energy (Hartree): 0.111802
Internal energy at 0 K (Hartree): -361.763293
Internal energy at 298.15 K (Hartree): -361.755537
Enthalpy at 298.15 K (Hartree): -361.754593
Free energy at 298.15 K (Hartree): -361.795495
Heat capacity at 298.15 K (cal/mol K): 27.118
Atomization energy at 0 K (kcal/mol): -1356.219513975
Atomization energy at 298.15 K (kcal/mol): -1363.794802623
Atomization enthalpy at 298.15 K (kcal/mol): -1371.499985634
Atomization free energy at 298.15 K (kcal/mol): -1264.918209493