Molecule SMILES: C(C=O)NCC#CCO
Rotational constants A, B, C (GHz): 2.63192, 0.60256, 0.50962
Dipole moment mu (Debye): 3.5555
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 2079.8502
Zero-point vibrational energy (Hartree): 0.144844
Internal energy at 0 K (Hartree): -439.035931
Internal energy at 298.15 K (Hartree): -439.025237
Enthalpy at 298.15 K (Hartree): -439.024292
Free energy at 298.15 K (Hartree): -439.074631
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1719.263590907
Atomization energy at 298.15 K (kcal/mol): -1728.5507241071
Atomization enthalpy at 298.15 K (kcal/mol): -1738.626008611
Atomization free energy at 298.15 K (kcal/mol): -1600.414641325