Molecule SMILES: C#CC12CN1CC1OC21
Rotational constants A, B, C (GHz): 3.33248, 1.45378, 1.28045
Dipole moment mu (Debye): 1.0083
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1007.3896
Zero-point vibrational energy (Hartree): 0.124173
Internal energy at 0 K (Hartree): -400.666587
Internal energy at 298.15 K (Hartree): -400.659349
Enthalpy at 298.15 K (Hartree): -400.658405
Free energy at 298.15 K (Hartree): -400.698013
Heat capacity at 298.15 K (cal/mol K): 29.056
Atomization energy at 0 K (kcal/mol): -1624.515379488
Atomization energy at 298.15 K (kcal/mol): -1634.1947058131
Atomization enthalpy at 298.15 K (kcal/mol): -1643.084625816
Atomization free energy at 298.15 K (kcal/mol): -1514.728914884