Molecule SMILES: CC1N2C3CC2C13C#C
Rotational constants A, B, C (GHz): 2.28967, 1.84571, 1.21015
Dipole moment mu (Debye): 1.2344
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1062.7264
Zero-point vibrational energy (Hartree): 0.146705
Internal energy at 0 K (Hartree): -364.685361
Internal energy at 298.15 K (Hartree): -364.677403
Enthalpy at 298.15 K (Hartree): -364.676459
Free energy at 298.15 K (Hartree): -364.717537
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1772.629466303
Atomization energy at 298.15 K (kcal/mol): -1783.6347191451
Atomization enthalpy at 298.15 K (kcal/mol): -1793.710631158
Atomization free energy at 298.15 K (kcal/mol): -1650.198695349