Molecule SMILES: N#CC12OCC1C1OC21
Rotational constants A, B, C (GHz): 3.08851, 1.63506, 1.34057
Dipole moment mu (Debye): 3.9662
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 932.4022
Zero-point vibrational energy (Hartree): 0.100935
Internal energy at 0 K (Hartree): -436.613154
Internal energy at 298.15 K (Hartree): -436.606337
Enthalpy at 298.15 K (Hartree): -436.605392
Free energy at 298.15 K (Hartree): -436.644419
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -1454.6524582421
Atomization energy at 298.15 K (kcal/mol): -1462.818232859
Atomization enthalpy at 298.15 K (kcal/mol): -1470.521533343
Atomization free energy at 298.15 K (kcal/mol): -1357.879902789