Molecule SMILES: C#CC#Cc1ccco1
Rotational constants A, B, C (GHz): 9.25398, 0.69014, 0.64224
Dipole moment mu (Debye): 1.364
Isotropic polarizability alpha (Bohr^3): 101.16
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1623.388
Zero-point vibrational energy (Hartree): 0.088869
Internal energy at 0 K (Hartree): -382.267912
Internal energy at 298.15 K (Hartree): -382.260206
Enthalpy at 298.15 K (Hartree): -382.259261
Free energy at 298.15 K (Hartree): -382.300611
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1523.6326400851
Atomization energy at 298.15 K (kcal/mol): -1530.3532614751
Atomization enthalpy at 298.15 K (kcal/mol): -1537.463565954
Atomization free energy at 298.15 K (kcal/mol): -1435.0095440151