Molecule SMILES: OCC1(CNC1=O)C#C
Rotational constants A, B, C (GHz): 1.92895, 1.63774, 1.30831
Dipole moment mu (Debye): 4.2092
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1058.9825
Zero-point vibrational energy (Hartree): 0.123047
Internal energy at 0 K (Hartree): -437.862296
Internal energy at 298.15 K (Hartree): -437.853357
Enthalpy at 298.15 K (Hartree): -437.852413
Free energy at 298.15 K (Hartree): -437.895872
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -1610.6486856061
Atomization energy at 298.15 K (kcal/mol): -1619.2599916131
Atomization enthalpy at 298.15 K (kcal/mol): -1628.149911616
Atomization free energy at 298.15 K (kcal/mol): -1501.95534168