Molecule SMILES: CCC(O)(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.13019, 1.31579, 1.21233
Dipole moment mu (Debye): 4.6806
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1162.4135
Zero-point vibrational energy (Hartree): 0.143668
Internal energy at 0 K (Hartree): -476.26412
Internal energy at 298.15 K (Hartree): -476.25354
Enthalpy at 298.15 K (Hartree): -476.252595
Free energy at 298.15 K (Hartree): -476.300019
Heat capacity at 298.15 K (cal/mol K): 37.432
Atomization energy at 0 K (kcal/mol): -1725.7783893451
Atomization energy at 298.15 K (kcal/mol): -1735.136431062
Atomization enthalpy at 298.15 K (kcal/mol): -1745.211715566
Atomization free energy at 298.15 K (kcal/mol): -1604.9157633821