Molecule SMILES: C#CC12CC3CCN1C23
Rotational constants A, B, C (GHz): 4.10996, 1.32746, 1.20208
Dipole moment mu (Debye): 1.8664
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1068.2774
Zero-point vibrational energy (Hartree): 0.149022
Internal energy at 0 K (Hartree): -364.746063
Internal energy at 298.15 K (Hartree): -364.738799
Enthalpy at 298.15 K (Hartree): -364.737854
Free energy at 298.15 K (Hartree): -364.777452
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1810.7205176211
Atomization energy at 298.15 K (kcal/mol): -1822.1612617091
Atomization enthalpy at 298.15 K (kcal/mol): -1832.236546213
Atomization free energy at 298.15 K (kcal/mol): -1687.7958970841