Molecule SMILES: N#CCOC1CC2OC12
Rotational constants A, B, C (GHz): 3.79986, 1.06038, 0.9212
Dipole moment mu (Debye): 3.7875
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1234.9722
Zero-point vibrational energy (Hartree): 0.123253
Internal energy at 0 K (Hartree): -437.833779
Internal energy at 298.15 K (Hartree): -437.82564
Enthalpy at 298.15 K (Hartree): -437.824696
Free energy at 298.15 K (Hartree): -437.867665
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1592.754011453
Atomization energy at 298.15 K (kcal/mol): -1601.86732466
Atomization enthalpy at 298.15 K (kcal/mol): -1610.757244663
Atomization free energy at 298.15 K (kcal/mol): -1484.255195317