Molecule SMILES: CC#Cc1ccc([nH]1)C
Rotational constants A, B, C (GHz): 5.40597, 0.75082, 0.66472
Dipole moment mu (Debye): 1.8551
Isotropic polarizability alpha (Bohr^3): 98.55
HOMO energy (Hartree): -0.1836
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1707.6178
Zero-point vibrational energy (Hartree): 0.147336
Internal energy at 0 K (Hartree): -364.844812
Internal energy at 298.15 K (Hartree): -364.835187
Enthalpy at 298.15 K (Hartree): -364.834242
Free energy at 298.15 K (Hartree): -364.881488
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -1872.6864038621
Atomization energy at 298.15 K (kcal/mol): -1882.6455992011
Atomization enthalpy at 298.15 K (kcal/mol): -1892.720883705
Atomization free energy at 298.15 K (kcal/mol): -1753.0794234081