Molecule SMILES: N#CC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.72152, 1.75113, 1.64589
Dipole moment mu (Debye): 3.5734
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 786.1302
Zero-point vibrational energy (Hartree): 0.096856
Internal energy at 0 K (Hartree): -361.404702
Internal energy at 298.15 K (Hartree): -361.398794
Enthalpy at 298.15 K (Hartree): -361.39785
Free energy at 298.15 K (Hartree): -361.434777
Heat capacity at 298.15 K (cal/mol K): 22.84
Atomization energy at 0 K (kcal/mol): -1364.370855885
Atomization energy at 298.15 K (kcal/mol): -1372.2184834391
Atomization enthalpy at 298.15 K (kcal/mol): -1379.330042936
Atomization free energy at 298.15 K (kcal/mol): -1276.234706799