Molecule SMILES: N#CC12CC3OCC1C23
Rotational constants A, B, C (GHz): 4.24569, 1.30772, 1.18652
Dipole moment mu (Debye): 3.0428
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1027.6367
Zero-point vibrational energy (Hartree): 0.126724
Internal energy at 0 K (Hartree): -400.735862
Internal energy at 298.15 K (Hartree): -400.729084
Enthalpy at 298.15 K (Hartree): -400.728139
Free energy at 298.15 K (Hartree): -400.767026
Heat capacity at 298.15 K (cal/mol K): 26.849
Atomization energy at 0 K (kcal/mol): -1667.986065463
Atomization energy at 298.15 K (kcal/mol): -1677.954045928
Atomization enthalpy at 298.15 K (kcal/mol): -1686.843338422
Atomization free energy at 298.15 K (kcal/mol): -1558.035193501