Molecule SMILES: CCc1cc(no1)C#C
Rotational constants A, B, C (GHz): 5.8388, 0.86326, 0.79608
Dipole moment mu (Debye): 3.1638
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1433.3075
Zero-point vibrational energy (Hartree): 0.123221
Internal energy at 0 K (Hartree): -400.721831
Internal energy at 298.15 K (Hartree): -400.713265
Enthalpy at 298.15 K (Hartree): -400.71232
Free energy at 298.15 K (Hartree): -400.755679
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1659.181486684
Atomization energy at 298.15 K (kcal/mol): -1668.027481057
Atomization enthalpy at 298.15 K (kcal/mol): -1676.916773551
Atomization free energy at 298.15 K (kcal/mol): -1550.9148488781