Molecule SMILES: CC12CC1C1C(C#C)N21
Rotational constants A, B, C (GHz): 3.17917, 1.33238, 1.2356
Dipole moment mu (Debye): 1.2953
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1095.1773
Zero-point vibrational energy (Hartree): 0.145879
Internal energy at 0 K (Hartree): -364.68567
Internal energy at 298.15 K (Hartree): -364.677448
Enthalpy at 298.15 K (Hartree): -364.676504
Free energy at 298.15 K (Hartree): -364.718005
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1772.8233665841
Atomization energy at 298.15 K (kcal/mol): -1783.6629570501
Atomization enthalpy at 298.15 K (kcal/mol): -1793.738869063
Atomization free energy at 298.15 K (kcal/mol): -1650.4923695611