Molecule SMILES: N#CC12COC1CCN2
Rotational constants A, B, C (GHz): 2.39897, 1.68693, 1.28941
Dipole moment mu (Debye): 3.7589
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1018.4286
Zero-point vibrational energy (Hartree): 0.138247
Internal energy at 0 K (Hartree): -417.996242
Internal energy at 298.15 K (Hartree): -417.988592
Enthalpy at 298.15 K (Hartree): -417.987648
Free energy at 298.15 K (Hartree): -418.028702
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1682.430067625
Atomization energy at 298.15 K (kcal/mol): -1692.738785477
Atomization enthalpy at 298.15 K (kcal/mol): -1702.221701485
Atomization free energy at 298.15 K (kcal/mol): -1566.298859522