Molecule SMILES: N#CCC12COC1CN2
Rotational constants A, B, C (GHz): 3.44147, 1.1861, 1.04793
Dipole moment mu (Debye): 3.0254
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1152.1618
Zero-point vibrational energy (Hartree): 0.136801
Internal energy at 0 K (Hartree): -417.970338
Internal energy at 298.15 K (Hartree): -417.962319
Enthalpy at 298.15 K (Hartree): -417.961375
Free energy at 298.15 K (Hartree): -418.003601
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1666.1750744891
Atomization energy at 298.15 K (kcal/mol): -1676.25224152
Atomization enthalpy at 298.15 K (kcal/mol): -1685.735157528
Atomization free energy at 298.15 K (kcal/mol): -1550.547756113