Molecule SMILES: C#CCC(=NO)CC=O
Rotational constants A, B, C (GHz): 2.20507, 1.18989, 0.81714
Dipole moment mu (Debye): 2.6377
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1341.8977
Zero-point vibrational energy (Hartree): 0.119391
Internal energy at 0 K (Hartree): -437.815145
Internal energy at 298.15 K (Hartree): -437.805125
Enthalpy at 298.15 K (Hartree): -437.804181
Free energy at 298.15 K (Hartree): -437.851785
Heat capacity at 298.15 K (cal/mol K): 34.722
Atomization energy at 0 K (kcal/mol): -1581.061008747
Atomization energy at 298.15 K (kcal/mol): -1588.993977525
Atomization enthalpy at 298.15 K (kcal/mol): -1597.883897528
Atomization free energy at 298.15 K (kcal/mol): -1474.290352397