Molecule SMILES: N#CC1OCC11COC1
Rotational constants A, B, C (GHz): 2.55717, 1.45014, 1.0905
Dipole moment mu (Debye): 3.5899
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1097.7044
Zero-point vibrational energy (Hartree): 0.124099
Internal energy at 0 K (Hartree): -437.841777
Internal energy at 298.15 K (Hartree): -437.833691
Enthalpy at 298.15 K (Hartree): -437.832747
Free energy at 298.15 K (Hartree): -437.875529
Heat capacity at 298.15 K (cal/mol K): 28.672
Atomization energy at 0 K (kcal/mol): -1597.772828435
Atomization energy at 298.15 K (kcal/mol): -1606.919399619
Atomization enthalpy at 298.15 K (kcal/mol): -1615.809319622
Atomization free energy at 298.15 K (kcal/mol): -1489.189926093