Molecule SMILES: CC1=CC(C#C)N2CC12
Rotational constants A, B, C (GHz): 3.2437, 1.2898, 1.07154
Dipole moment mu (Debye): 1.8835
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1167.5982
Zero-point vibrational energy (Hartree): 0.14689
Internal energy at 0 K (Hartree): -364.758421
Internal energy at 298.15 K (Hartree): -364.750054
Enthalpy at 298.15 K (Hartree): -364.749109
Free energy at 298.15 K (Hartree): -364.791171
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1818.4752738431
Atomization energy at 298.15 K (kcal/mol): -1829.2238755041
Atomization enthalpy at 298.15 K (kcal/mol): -1839.299160008
Atomization free energy at 298.15 K (kcal/mol): -1696.4046930551