Molecule SMILES: OCC1CN1C(=O)C#C
Rotational constants A, B, C (GHz): 3.70037, 0.9731, 0.80918
Dipole moment mu (Debye): 4.1276
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1367.3015
Zero-point vibrational energy (Hartree): 0.121877
Internal energy at 0 K (Hartree): -437.835653
Internal energy at 298.15 K (Hartree): -437.826294
Enthalpy at 298.15 K (Hartree): -437.825349
Free energy at 298.15 K (Hartree): -437.870696
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -1593.929963319
Atomization energy at 298.15 K (kcal/mol): -1602.2777155461
Atomization enthalpy at 298.15 K (kcal/mol): -1611.1670080401
Atomization free energy at 298.15 K (kcal/mol): -1486.157175096