Molecule SMILES: N#CC1OCC2OCC12
Rotational constants A, B, C (GHz): 2.4932, 1.74857, 1.31293
Dipole moment mu (Debye): 4.1676
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 976.6834
Zero-point vibrational energy (Hartree): 0.126047
Internal energy at 0 K (Hartree): -437.86985
Internal energy at 298.15 K (Hartree): -437.862435
Enthalpy at 298.15 K (Hartree): -437.86149
Free energy at 298.15 K (Hartree): -437.902576
Heat capacity at 298.15 K (cal/mol K): 27.306
Atomization energy at 0 K (kcal/mol): -1615.388888592
Atomization energy at 298.15 K (kcal/mol): -1624.956518315
Atomization enthalpy at 298.15 K (kcal/mol): -1633.845810809
Atomization free energy at 298.15 K (kcal/mol): -1506.162162016