Molecule SMILES: C#CC12CC(C1)N1CC21
Rotational constants A, B, C (GHz): 3.31292, 1.501, 1.28813
Dipole moment mu (Debye): 1.0573
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1019.6331
Zero-point vibrational energy (Hartree): 0.149044
Internal energy at 0 K (Hartree): -364.720275
Internal energy at 298.15 K (Hartree): -364.713205
Enthalpy at 298.15 K (Hartree): -364.712261
Free energy at 298.15 K (Hartree): -364.751401
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1794.5383155291
Atomization energy at 298.15 K (kcal/mol): -1806.1007963631
Atomization enthalpy at 298.15 K (kcal/mol): -1816.176708376
Atomization free energy at 298.15 K (kcal/mol): -1671.4486601251