Molecule SMILES: N#CC12CC3C(OC1)C23
Rotational constants A, B, C (GHz): 3.43277, 1.53165, 1.31659
Dipole moment mu (Debye): 3.1829
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 963.4237
Zero-point vibrational energy (Hartree): 0.126447
Internal energy at 0 K (Hartree): -400.728986
Internal energy at 298.15 K (Hartree): -400.722218
Enthalpy at 298.15 K (Hartree): -400.721274
Free energy at 298.15 K (Hartree): -400.760061
Heat capacity at 298.15 K (cal/mol K): 27.006
Atomization energy at 0 K (kcal/mol): -1663.6713135791
Atomization energy at 298.15 K (kcal/mol): -1673.6455691341
Atomization enthalpy at 298.15 K (kcal/mol): -1682.535489137
Atomization free energy at 298.15 K (kcal/mol): -1553.664593316