Molecule SMILES: N#CC1OC11CCOC1
Rotational constants A, B, C (GHz): 3.75779, 1.11864, 0.97066
Dipole moment mu (Debye): 2.641
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1187.9699
Zero-point vibrational energy (Hartree): 0.124532
Internal energy at 0 K (Hartree): -437.874275
Internal energy at 298.15 K (Hartree): -437.866378
Enthalpy at 298.15 K (Hartree): -437.865433
Free energy at 298.15 K (Hartree): -437.907433
Heat capacity at 298.15 K (cal/mol K): 28.909
Atomization energy at 0 K (kcal/mol): -1618.1656159171
Atomization energy at 298.15 K (kcal/mol): -1627.430786302
Atomization enthalpy at 298.15 K (kcal/mol): -1636.320078796
Atomization free energy at 298.15 K (kcal/mol): -1509.209973229