Molecule SMILES: N#CC1OC11COC1
Rotational constants A, B, C (GHz): 4.75792, 1.43802, 1.25586
Dipole moment mu (Debye): 2.8875
Isotropic polarizability alpha (Bohr^3): 59.07
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 925.7444
Zero-point vibrational energy (Hartree): 0.094714
Internal energy at 0 K (Hartree): -398.554415
Internal energy at 298.15 K (Hartree): -398.547385
Enthalpy at 298.15 K (Hartree): -398.546441
Free energy at 298.15 K (Hartree): -398.58616
Heat capacity at 298.15 K (cal/mol K): 24.882
Atomization energy at 0 K (kcal/mol): -1321.641258039
Atomization energy at 298.15 K (kcal/mol): -1328.784192986
Atomization enthalpy at 298.15 K (kcal/mol): -1335.895752483
Atomization free energy at 298.15 K (kcal/mol): -1234.297025311