Molecule SMILES: N#CC1CCOCCN1
Rotational constants A, B, C (GHz): 3.0756, 1.18781, 0.92211
Dipole moment mu (Debye): 4.2384
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1253.3706
Zero-point vibrational energy (Hartree): 0.161596
Internal energy at 0 K (Hartree): -419.205953
Internal energy at 298.15 K (Hartree): -419.197517
Enthalpy at 298.15 K (Hartree): -419.196573
Free energy at 298.15 K (Hartree): -419.239221
Heat capacity at 298.15 K (cal/mol K): 31.753
Atomization energy at 0 K (kcal/mol): -1813.6829876101
Atomization energy at 298.15 K (kcal/mol): -1825.275588876
Atomization enthalpy at 298.15 K (kcal/mol): -1835.944496894
Atomization free energy at 298.15 K (kcal/mol): -1684.687845007