Molecule SMILES: OCCC1NC1C#C
Rotational constants A, B, C (GHz): 3.81156, 1.06602, 0.89854
Dipole moment mu (Debye): 1.6213
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1265.2712
Zero-point vibrational energy (Hartree): 0.140822
Internal energy at 0 K (Hartree): -363.791882
Internal energy at 298.15 K (Hartree): -363.783099
Enthalpy at 298.15 K (Hartree): -363.782155
Free energy at 298.15 K (Hartree): -363.825755
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1606.644550677
Atomization energy at 298.15 K (kcal/mol): -1616.242300832
Atomization enthalpy at 298.15 K (kcal/mol): -1625.725844349
Atomization free energy at 298.15 K (kcal/mol): -1494.149757229