Molecule SMILES: CCc1cc[nH]c1C#C
Rotational constants A, B, C (GHz): 1.92855, 1.65379, 0.94583
Dipole moment mu (Debye): 1.495
Isotropic polarizability alpha (Bohr^3): 90.49
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1251.3992
Zero-point vibrational energy (Hartree): 0.14756
Internal energy at 0 K (Hartree): -364.830966
Internal energy at 298.15 K (Hartree): -364.821909
Enthalpy at 298.15 K (Hartree): -364.820965
Free energy at 298.15 K (Hartree): -364.865664
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1863.997914248
Atomization energy at 298.15 K (kcal/mol): -1874.3135346991
Atomization enthalpy at 298.15 K (kcal/mol): -1884.389446712
Atomization free energy at 298.15 K (kcal/mol): -1743.149720992