Molecule SMILES: CC(=O)CC(=NO)C#C
Rotational constants A, B, C (GHz): 2.52723, 1.06204, 0.90189
Dipole moment mu (Debye): 2.5749
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1316.9572
Zero-point vibrational energy (Hartree): 0.119609
Internal energy at 0 K (Hartree): -437.828414
Internal energy at 298.15 K (Hartree): -437.818378
Enthalpy at 298.15 K (Hartree): -437.817434
Free energy at 298.15 K (Hartree): -437.864502
Heat capacity at 298.15 K (cal/mol K): 35.172
Atomization energy at 0 K (kcal/mol): -1589.3874256681
Atomization energy at 298.15 K (kcal/mol): -1597.3103543021
Atomization enthalpy at 298.15 K (kcal/mol): -1606.200274305
Atomization free energy at 298.15 K (kcal/mol): -1482.2703843501