Molecule SMILES: N=C1CCOC(O1)C#C
Rotational constants A, B, C (GHz): 2.6314, 1.44991, 1.2684
Dipole moment mu (Debye): 2.5799
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1046.1033
Zero-point vibrational energy (Hartree): 0.124359
Internal energy at 0 K (Hartree): -437.853016
Internal energy at 298.15 K (Hartree): -437.844896
Enthalpy at 298.15 K (Hartree): -437.843952
Free energy at 298.15 K (Hartree): -437.886037
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1604.8254020861
Atomization energy at 298.15 K (kcal/mol): -1613.950637964
Atomization enthalpy at 298.15 K (kcal/mol): -1622.840557967
Atomization free energy at 298.15 K (kcal/mol): -1495.783790665