Molecule SMILES: CC1CC2N(C)C12C#C
Rotational constants A, B, C (GHz): 2.14552, 1.4751, 1.24801
Dipole moment mu (Debye): 1.5098
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1154.5285
Zero-point vibrational energy (Hartree): 0.16891
Internal energy at 0 K (Hartree): -365.932101
Internal energy at 298.15 K (Hartree): -365.922784
Enthalpy at 298.15 K (Hartree): -365.921839
Free energy at 298.15 K (Hartree): -365.965572
Heat capacity at 298.15 K (cal/mol K): 35.725
Atomization energy at 0 K (kcal/mol): -1927.118417049
Atomization energy at 298.15 K (kcal/mol): -1939.047990648
Atomization enthalpy at 298.15 K (kcal/mol): -1950.309267162
Atomization free energy at 298.15 K (kcal/mol): -1792.1293084781