Molecule SMILES: N#CC12CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.76992, 1.58701, 1.38517
Dipole moment mu (Debye): 4.4357
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 930.3222
Zero-point vibrational energy (Hartree): 0.126522
Internal energy at 0 K (Hartree): -363.554934
Internal energy at 298.15 K (Hartree): -363.54863
Enthalpy at 298.15 K (Hartree): -363.547686
Free energy at 298.15 K (Hartree): -363.585489
Heat capacity at 298.15 K (cal/mol K): 26.1
Atomization energy at 0 K (kcal/mol): -1691.127969874
Atomization energy at 298.15 K (kcal/mol): -1701.3940171141
Atomization enthalpy at 298.15 K (kcal/mol): -1710.283937117
Atomization free energy at 298.15 K (kcal/mol): -1581.050968603