Molecule SMILES: N=C1COC(CO1)C#C
Rotational constants A, B, C (GHz): 4.78243, 1.04226, 0.88688
Dipole moment mu (Debye): 2.6916
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1251.6215
Zero-point vibrational energy (Hartree): 0.124047
Internal energy at 0 K (Hartree): -437.847137
Internal energy at 298.15 K (Hartree): -437.83896
Enthalpy at 298.15 K (Hartree): -437.838016
Free energy at 298.15 K (Hartree): -437.88015
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1601.136276675
Atomization energy at 298.15 K (kcal/mol): -1610.22574454
Atomization enthalpy at 298.15 K (kcal/mol): -1619.115664543
Atomization free energy at 298.15 K (kcal/mol): -1492.089645182