Molecule SMILES: CC1N2C(CC12C)C#C
Rotational constants A, B, C (GHz): 2.64253, 1.27851, 1.02946
Dipole moment mu (Debye): 2.0357
Isotropic polarizability alpha (Bohr^3): 86.31
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1247.6132
Zero-point vibrational energy (Hartree): 0.16894
Internal energy at 0 K (Hartree): -365.939877
Internal energy at 298.15 K (Hartree): -365.930583
Enthalpy at 298.15 K (Hartree): -365.929639
Free energy at 298.15 K (Hartree): -365.973426
Heat capacity at 298.15 K (cal/mol K): 35.702
Atomization energy at 0 K (kcal/mol): -1931.997927033
Atomization energy at 298.15 K (kcal/mol): -1943.9419333391
Atomization enthalpy at 298.15 K (kcal/mol): -1955.203837362
Atomization free energy at 298.15 K (kcal/mol): -1797.057764164