Molecule SMILES: N#CC1OCC1C1CO1
Rotational constants A, B, C (GHz): 2.42879, 1.52972, 1.09752
Dipole moment mu (Debye): 5.633
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1095.0289
Zero-point vibrational energy (Hartree): 0.124024
Internal energy at 0 K (Hartree): -437.840321
Internal energy at 298.15 K (Hartree): -437.83213
Enthalpy at 298.15 K (Hartree): -437.831185
Free energy at 298.15 K (Hartree): -437.874175
Heat capacity at 298.15 K (cal/mol K): 29.045
Atomization energy at 0 K (kcal/mol): -1596.8591753311
Atomization energy at 298.15 K (kcal/mol): -1605.93985807
Atomization enthalpy at 298.15 K (kcal/mol): -1614.829150564
Atomization free energy at 298.15 K (kcal/mol): -1488.340278907