Molecule SMILES: N=C1OCCOC1C#C
Rotational constants A, B, C (GHz): 2.03509, 1.79338, 1.31888
Dipole moment mu (Debye): 3.1988
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1023.97
Zero-point vibrational energy (Hartree): 0.124263
Internal energy at 0 K (Hartree): -437.843476
Internal energy at 298.15 K (Hartree): -437.835224
Enthalpy at 298.15 K (Hartree): -437.834279
Free energy at 298.15 K (Hartree): -437.876921
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1598.838966226
Atomization energy at 298.15 K (kcal/mol): -1607.881370916
Atomization enthalpy at 298.15 K (kcal/mol): -1616.77066341
Atomization free energy at 298.15 K (kcal/mol): -1490.063418621