Molecule SMILES: N#CC12C3CC1OC2C3
Rotational constants A, B, C (GHz): 2.93932, 1.50193, 1.49865
Dipole moment mu (Debye): 3.5333
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 955.1712
Zero-point vibrational energy (Hartree): 0.126259
Internal energy at 0 K (Hartree): -400.715193
Internal energy at 298.15 K (Hartree): -400.70845
Enthalpy at 298.15 K (Hartree): -400.707506
Free energy at 298.15 K (Hartree): -400.746308
Heat capacity at 298.15 K (cal/mol K): 26.816
Atomization energy at 0 K (kcal/mol): -1655.016081942
Atomization energy at 298.15 K (kcal/mol): -1665.0060252221
Atomization enthalpy at 298.15 K (kcal/mol): -1673.895945225
Atomization free energy at 298.15 K (kcal/mol): -1545.034462039