Molecule SMILES: CC(O)C(C=O)C(N)=O
Rotational constants A, B, C (GHz): 1.79593, 1.59749, 0.89269
Dipole moment mu (Debye): 4.6218
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1268.4295
Zero-point vibrational energy (Hartree): 0.144859
Internal energy at 0 K (Hartree): -476.263475
Internal energy at 298.15 K (Hartree): -476.253314
Enthalpy at 298.15 K (Hartree): -476.252369
Free energy at 298.15 K (Hartree): -476.299438
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -1725.3736460401
Atomization energy at 298.15 K (kcal/mol): -1734.994614028
Atomization enthalpy at 298.15 K (kcal/mol): -1745.069898532
Atomization free energy at 298.15 K (kcal/mol): -1604.5511806531