Molecule SMILES: CC12CCCC1(N2)C#C
Rotational constants A, B, C (GHz): 2.49288, 1.56648, 1.15942
Dipole moment mu (Debye): 2.036
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1131.0101
Zero-point vibrational energy (Hartree): 0.170937
Internal energy at 0 K (Hartree): -365.980856
Internal energy at 298.15 K (Hartree): -365.972139
Enthalpy at 298.15 K (Hartree): -365.971195
Free energy at 298.15 K (Hartree): -366.013607
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1957.7126183441
Atomization energy at 298.15 K (kcal/mol): -1970.0186973431
Atomization enthalpy at 298.15 K (kcal/mol): -1981.280601366
Atomization free energy at 298.15 K (kcal/mol): -1822.2717032931