Molecule SMILES: OCC#CC1NCC1=O
Rotational constants A, B, C (GHz): 4.07985, 0.68418, 0.61559
Dipole moment mu (Debye): 3.3811
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1758.2802
Zero-point vibrational energy (Hartree): 0.122463
Internal energy at 0 K (Hartree): -437.829719
Internal energy at 298.15 K (Hartree): -437.820358
Enthalpy at 298.15 K (Hartree): -437.819414
Free energy at 298.15 K (Hartree): -437.866026
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1590.2063249131
Atomization energy at 298.15 K (kcal/mol): -1598.5528221221
Atomization enthalpy at 298.15 K (kcal/mol): -1607.442742125
Atomization free energy at 298.15 K (kcal/mol): -1483.226708066