Molecule SMILES: N#CCOCC1CN1
Rotational constants A, B, C (GHz): 7.95883, 0.79308, 0.75153
Dipole moment mu (Debye): 5.2922
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1445.9966
Zero-point vibrational energy (Hartree): 0.130075
Internal energy at 0 K (Hartree): -379.882733
Internal energy at 298.15 K (Hartree): -379.874365
Enthalpy at 298.15 K (Hartree): -379.873421
Free energy at 298.15 K (Hartree): -379.916856
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1515.050199492
Atomization energy at 298.15 K (kcal/mol): -1524.019185629
Atomization enthalpy at 298.15 K (kcal/mol): -1532.909733141
Atomization free energy at 298.15 K (kcal/mol): -1409.089657261