Molecule SMILES: CC#CC12CCN1C2C
Rotational constants A, B, C (GHz): 3.45011, 0.91512, 0.82267
Dipole moment mu (Debye): 1.5974
Isotropic polarizability alpha (Bohr^3): 91.73
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1509.5162
Zero-point vibrational energy (Hartree): 0.16967
Internal energy at 0 K (Hartree): -365.949478
Internal energy at 298.15 K (Hartree): -365.939794
Enthalpy at 298.15 K (Hartree): -365.93885
Free energy at 298.15 K (Hartree): -365.985587
Heat capacity at 298.15 K (cal/mol K): 35.005
Atomization energy at 0 K (kcal/mol): -1938.0226409421
Atomization energy at 298.15 K (kcal/mol): -1949.7219187381
Atomization enthalpy at 298.15 K (kcal/mol): -1960.983822761
Atomization free energy at 298.15 K (kcal/mol): -1804.6889011131