Molecule SMILES: Cc1cnn(c1C#C)C
Rotational constants A, B, C (GHz): 2.01435, 1.92652, 0.9971
Dipole moment mu (Debye): 1.6811
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1166.2087
Zero-point vibrational energy (Hartree): 0.135138
Internal energy at 0 K (Hartree): -380.872265
Internal energy at 298.15 K (Hartree): -380.862865
Enthalpy at 298.15 K (Hartree): -380.86192
Free energy at 298.15 K (Hartree): -380.907803
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1741.309237095
Atomization energy at 298.15 K (kcal/mol): -1750.520441706
Atomization enthalpy at 298.15 K (kcal/mol): -1760.002730205
Atomization free energy at 298.15 K (kcal/mol): -1627.365525366