Molecule SMILES: CC12CCCN1C2C#C
Rotational constants A, B, C (GHz): 2.32932, 1.59907, 1.30439
Dipole moment mu (Debye): 1.3202
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1091.2659
Zero-point vibrational energy (Hartree): 0.170859
Internal energy at 0 K (Hartree): -365.971738
Internal energy at 298.15 K (Hartree): -365.963009
Enthalpy at 298.15 K (Hartree): -365.962064
Free energy at 298.15 K (Hartree): -366.00462
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -1951.9909912821
Atomization energy at 298.15 K (kcal/mol): -1964.2895401731
Atomization enthalpy at 298.15 K (kcal/mol): -1975.550816687
Atomization free energy at 298.15 K (kcal/mol): -1816.6322799101