Molecule SMILES: CC(O)C(=NO)C#C
Rotational constants A, B, C (GHz): 2.36718, 1.92292, 1.22359
Dipole moment mu (Debye): 1.0923
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 986.8855
Zero-point vibrational energy (Hartree): 0.115179
Internal energy at 0 K (Hartree): -399.717886
Internal energy at 298.15 K (Hartree): -399.708798
Enthalpy at 298.15 K (Hartree): -399.707853
Free energy at 298.15 K (Hartree): -399.7514
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1423.8781618641
Atomization energy at 298.15 K (kcal/mol): -1431.506788777
Atomization enthalpy at 298.15 K (kcal/mol): -1439.803712775
Atomization free energy at 298.15 K (kcal/mol): -1324.273030785