Molecule SMILES: N#CC1CC2OCC2O1
Rotational constants A, B, C (GHz): 2.6374, 1.62838, 1.48311
Dipole moment mu (Debye): 4.4301
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 947.4217
Zero-point vibrational energy (Hartree): 0.125875
Internal energy at 0 K (Hartree): -437.878569
Internal energy at 298.15 K (Hartree): -437.871292
Enthalpy at 298.15 K (Hartree): -437.870348
Free energy at 298.15 K (Hartree): -437.910631
Heat capacity at 298.15 K (cal/mol K): 27.408
Atomization energy at 0 K (kcal/mol): -1620.8601395631
Atomization energy at 298.15 K (kcal/mol): -1630.514365528
Atomization enthalpy at 298.15 K (kcal/mol): -1639.404285531
Atomization free energy at 298.15 K (kcal/mol): -1511.216747011