Molecule SMILES: N#CC12OC1C1OCC21
Rotational constants A, B, C (GHz): 4.31349, 1.29357, 1.18605
Dipole moment mu (Debye): 3.0485
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1008.1331
Zero-point vibrational energy (Hartree): 0.101096
Internal energy at 0 K (Hartree): -436.613173
Internal energy at 298.15 K (Hartree): -436.606375
Enthalpy at 298.15 K (Hartree): -436.605431
Free energy at 298.15 K (Hartree): -436.644496
Heat capacity at 298.15 K (cal/mol K): 26.083
Atomization energy at 0 K (kcal/mol): -1454.6643809131
Atomization energy at 298.15 K (kcal/mol): -1462.842078201
Atomization enthalpy at 298.15 K (kcal/mol): -1470.546006194
Atomization free energy at 298.15 K (kcal/mol): -1357.928220982