Molecule SMILES: N=COC(=O)CCC#C
Rotational constants A, B, C (GHz): 6.35973, 0.61497, 0.56459
Dipole moment mu (Debye): 0.6558
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1854.7902
Zero-point vibrational energy (Hartree): 0.121177
Internal energy at 0 K (Hartree): -437.886512
Internal energy at 298.15 K (Hartree): -437.876733
Enthalpy at 298.15 K (Hartree): -437.875789
Free energy at 298.15 K (Hartree): -437.92277
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1625.84444355
Atomization energy at 298.15 K (kcal/mol): -1633.928641997
Atomization enthalpy at 298.15 K (kcal/mol): -1642.818562
Atomization free energy at 298.15 K (kcal/mol): -1518.834078762