Molecule SMILES: N#CC12CC3OC(C1)C23
Rotational constants A, B, C (GHz): 4.00741, 1.40863, 1.24624
Dipole moment mu (Debye): 2.7615
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 988.7557
Zero-point vibrational energy (Hartree): 0.126085
Internal energy at 0 K (Hartree): -400.714249
Internal energy at 298.15 K (Hartree): -400.707545
Enthalpy at 298.15 K (Hartree): -400.706601
Free energy at 298.15 K (Hartree): -400.745263
Heat capacity at 298.15 K (cal/mol K): 26.836
Atomization energy at 0 K (kcal/mol): -1654.423713446
Atomization energy at 298.15 K (kcal/mol): -1664.438129577
Atomization enthalpy at 298.15 K (kcal/mol): -1673.32804958
Atomization free energy at 298.15 K (kcal/mol): -1544.378715134