Molecule SMILES: C#CCN1C2CC=CC12
Rotational constants A, B, C (GHz): 3.53114, 1.17227, 1.1064
Dipole moment mu (Debye): 1.7058
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1161.7088
Zero-point vibrational energy (Hartree): 0.147499
Internal energy at 0 K (Hartree): -364.747784
Internal energy at 298.15 K (Hartree): -364.739781
Enthalpy at 298.15 K (Hartree): -364.738837
Free energy at 298.15 K (Hartree): -364.780704
Heat capacity at 298.15 K (cal/mol K): 31.203
Atomization energy at 0 K (kcal/mol): -1811.80046061
Atomization energy at 298.15 K (kcal/mol): -1822.777475547
Atomization enthalpy at 298.15 K (kcal/mol): -1832.85338756
Atomization free energy at 298.15 K (kcal/mol): -1689.836556352