Molecule SMILES: CCc1c[nH]cc1C#C
Rotational constants A, B, C (GHz): 1.97312, 1.69103, 0.97346
Dipole moment mu (Debye): 2.6356
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1219.8825
Zero-point vibrational energy (Hartree): 0.147689
Internal energy at 0 K (Hartree): -364.829455
Internal energy at 298.15 K (Hartree): -364.820479
Enthalpy at 298.15 K (Hartree): -364.819535
Free energy at 298.15 K (Hartree): -364.863293
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1863.049748149
Atomization energy at 298.15 K (kcal/mol): -1873.416196829
Atomization enthalpy at 298.15 K (kcal/mol): -1883.492108842
Atomization free energy at 298.15 K (kcal/mol): -1741.6618971531