Molecule SMILES: OCC1NC1C#CC=O
Rotational constants A, B, C (GHz): 3.70558, 0.66391, 0.59618
Dipole moment mu (Debye): 3.5073
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1784.2909
Zero-point vibrational energy (Hartree): 0.122694
Internal energy at 0 K (Hartree): -437.823083
Internal energy at 298.15 K (Hartree): -437.813579
Enthalpy at 298.15 K (Hartree): -437.812635
Free energy at 298.15 K (Hartree): -437.859257
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1586.042175189
Atomization energy at 298.15 K (kcal/mol): -1594.298938611
Atomization enthalpy at 298.15 K (kcal/mol): -1603.188858614
Atomization free energy at 298.15 K (kcal/mol): -1478.979099645