Molecule SMILES: N#CC1=CC2OCC2C1
Rotational constants A, B, C (GHz): 4.3751, 1.09594, 0.99376
Dipole moment mu (Debye): 3.8511
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1172.0578
Zero-point vibrational energy (Hartree): 0.126401
Internal energy at 0 K (Hartree): -400.757046
Internal energy at 298.15 K (Hartree): -400.749766
Enthalpy at 298.15 K (Hartree): -400.748822
Free energy at 298.15 K (Hartree): -400.78923
Heat capacity at 298.15 K (cal/mol K): 27.426
Atomization energy at 0 K (kcal/mol): -1681.279216119
Atomization energy at 298.15 K (kcal/mol): -1690.9321870661
Atomization enthalpy at 298.15 K (kcal/mol): -1699.822107069
Atomization free energy at 298.15 K (kcal/mol): -1571.968403337