Molecule SMILES: CCC#CC(=O)OC=N
Rotational constants A, B, C (GHz): 3.68999, 0.65251, 0.55829
Dipole moment mu (Debye): 2.2243
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1938.0647
Zero-point vibrational energy (Hartree): 0.121809
Internal energy at 0 K (Hartree): -437.890088
Internal energy at 298.15 K (Hartree): -437.880112
Enthalpy at 298.15 K (Hartree): -437.879168
Free energy at 298.15 K (Hartree): -437.927937
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -1628.0884157341
Atomization energy at 298.15 K (kcal/mol): -1636.0489949081
Atomization enthalpy at 298.15 K (kcal/mol): -1644.938914911
Atomization free energy at 298.15 K (kcal/mol): -1522.076417765