Molecule SMILES: NC(=O)C#CCC1CO1
Rotational constants A, B, C (GHz): 5.07523, 0.60569, 0.55317
Dipole moment mu (Debye): 3.5329
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1907.1303
Zero-point vibrational energy (Hartree): 0.122405
Internal energy at 0 K (Hartree): -437.86172
Internal energy at 298.15 K (Hartree): -437.851956
Enthalpy at 298.15 K (Hartree): -437.851012
Free energy at 298.15 K (Hartree): -437.899135
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1610.287240422
Atomization energy at 298.15 K (kcal/mol): -1618.380851504
Atomization enthalpy at 298.15 K (kcal/mol): -1627.270771507
Atomization free energy at 298.15 K (kcal/mol): -1504.002903547