Molecule SMILES: N#CC1OCC11CC1
Rotational constants A, B, C (GHz): 3.15456, 1.92145, 1.39175
Dipole moment mu (Debye): 4.376
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 889.9691
Zero-point vibrational energy (Hartree): 0.118861
Internal energy at 0 K (Hartree): -362.63232
Internal energy at 298.15 K (Hartree): -362.625048
Enthalpy at 298.15 K (Hartree): -362.624103
Free energy at 298.15 K (Hartree): -362.664223
Heat capacity at 298.15 K (cal/mol K): 26.565
Atomization energy at 0 K (kcal/mol): -1506.860579533
Atomization energy at 298.15 K (kcal/mol): -1515.629390299
Atomization enthalpy at 298.15 K (kcal/mol): -1523.926314297
Atomization free energy at 298.15 K (kcal/mol): -1406.500555127