Molecule SMILES: O=C1NCCOC1C#C
Rotational constants A, B, C (GHz): 2.67698, 1.49669, 1.03547
Dipole moment mu (Debye): 3.7243
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1122.6413
Zero-point vibrational energy (Hartree): 0.124445
Internal energy at 0 K (Hartree): -437.873672
Internal energy at 298.15 K (Hartree): -437.86542
Enthalpy at 298.15 K (Hartree): -437.864476
Free energy at 298.15 K (Hartree): -437.906947
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1617.78722799
Atomization energy at 298.15 K (kcal/mol): -1626.82963268
Atomization enthalpy at 298.15 K (kcal/mol): -1635.719552683
Atomization free energy at 298.15 K (kcal/mol): -1508.905003855