Molecule SMILES: N=C1OCCC(O1)C#C
Rotational constants A, B, C (GHz): 2.52843, 1.49441, 1.21724
Dipole moment mu (Debye): 4.7219
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1061.6758
Zero-point vibrational energy (Hartree): 0.124409
Internal energy at 0 K (Hartree): -437.859052
Internal energy at 298.15 K (Hartree): -437.850937
Enthalpy at 298.15 K (Hartree): -437.849993
Free energy at 298.15 K (Hartree): -437.892337
Heat capacity at 298.15 K (cal/mol K): 30.244
Atomization energy at 0 K (kcal/mol): -1608.6130464101
Atomization energy at 298.15 K (kcal/mol): -1617.741419833
Atomization enthalpy at 298.15 K (kcal/mol): -1626.631339836
Atomization free energy at 298.15 K (kcal/mol): -1499.737097365