Molecule SMILES: CC(OC=O)C(N)=O
Rotational constants A, B, C (GHz): 3.49143, 1.45993, 1.07389
Dipole moment mu (Debye): 6.7774
Isotropic polarizability alpha (Bohr^3): 59.64
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1050.1789
Zero-point vibrational energy (Hartree): 0.116785
Internal energy at 0 K (Hartree): -436.990372
Internal energy at 298.15 K (Hartree): -436.981576
Enthalpy at 298.15 K (Hartree): -436.980632
Free energy at 298.15 K (Hartree): -437.024518
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1458.1897264751
Atomization energy at 298.15 K (kcal/mol): -1466.000958507
Atomization enthalpy at 298.15 K (kcal/mol): -1474.298510014
Atomization free energy at 298.15 K (kcal/mol): -1358.725157412