Molecule SMILES: N#CCC1C2OCOC12
Rotational constants A, B, C (GHz): 3.84985, 1.06368, 1.01627
Dipole moment mu (Debye): 4.4275
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1183.3698
Zero-point vibrational energy (Hartree): 0.125074
Internal energy at 0 K (Hartree): -437.868367
Internal energy at 298.15 K (Hartree): -437.860607
Enthalpy at 298.15 K (Hartree): -437.859663
Free energy at 298.15 K (Hartree): -437.901928
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1614.458292745
Atomization energy at 298.15 K (kcal/mol): -1623.8094318631
Atomization enthalpy at 298.15 K (kcal/mol): -1632.699351866
Atomization free energy at 298.15 K (kcal/mol): -1505.755536184