Molecule SMILES: CC(C=O)C(=NO)C#C
Rotational constants A, B, C (GHz): 2.16483, 1.26036, 0.88386
Dipole moment mu (Debye): 2.3896
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1294.4714
Zero-point vibrational energy (Hartree): 0.119655
Internal energy at 0 K (Hartree): -437.81627
Internal energy at 298.15 K (Hartree): -437.806219
Enthalpy at 298.15 K (Hartree): -437.805275
Free energy at 298.15 K (Hartree): -437.852373
Heat capacity at 298.15 K (cal/mol K): 35.116
Atomization energy at 0 K (kcal/mol): -1581.766956372
Atomization energy at 298.15 K (kcal/mol): -1589.680472371
Atomization enthalpy at 298.15 K (kcal/mol): -1598.570392374
Atomization free energy at 298.15 K (kcal/mol): -1474.659327689