Molecule SMILES: N#CCC12OC1C1OC21
Rotational constants A, B, C (GHz): 3.85275, 1.18288, 1.06199
Dipole moment mu (Debye): 5.7442
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1099.8445
Zero-point vibrational energy (Hartree): 0.099132
Internal energy at 0 K (Hartree): -436.593242
Internal energy at 298.15 K (Hartree): -436.585834
Enthalpy at 298.15 K (Hartree): -436.58489
Free energy at 298.15 K (Hartree): -436.625846
Heat capacity at 298.15 K (cal/mol K): 27.635
Atomization energy at 0 K (kcal/mol): -1442.157499034
Atomization energy at 298.15 K (kcal/mol): -1449.952415832
Atomization enthalpy at 298.15 K (kcal/mol): -1457.656343825
Atomization free energy at 298.15 K (kcal/mol): -1346.225178132