Molecule SMILES: C(C=O)C(=NO)CC=O
Rotational constants A, B, C (GHz): 2.23187, 0.99941, 0.75249
Dipole moment mu (Debye): 2.7654
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1452.6032
Zero-point vibrational energy (Hartree): 0.119929
Internal energy at 0 K (Hartree): -474.99344
Internal energy at 298.15 K (Hartree): -474.983566
Enthalpy at 298.15 K (Hartree): -474.982621
Free energy at 298.15 K (Hartree): -475.030459
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1556.2668731391
Atomization energy at 298.15 K (kcal/mol): -1564.290830722
Atomization enthalpy at 298.15 K (kcal/mol): -1573.180123216
Atomization free energy at 298.15 K (kcal/mol): -1449.478019028