Molecule SMILES: C#Cc1cccc(n1)O
Rotational constants A, B, C (GHz): 3.39839, 1.28108, 0.93036
Dipole moment mu (Debye): 1.0834
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1170.5474
Zero-point vibrational energy (Hartree): 0.102175
Internal energy at 0 K (Hartree): -399.589396
Internal energy at 298.15 K (Hartree): -399.582098
Enthalpy at 298.15 K (Hartree): -399.581154
Free energy at 298.15 K (Hartree): -399.621101
Heat capacity at 298.15 K (cal/mol K): 28.446
Atomization energy at 0 K (kcal/mol): -1576.419952183
Atomization energy at 298.15 K (kcal/mol): -1584.28452248
Atomization enthalpy at 298.15 K (kcal/mol): -1591.988450473
Atomization free energy at 298.15 K (kcal/mol): -1480.179524362